69528418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 17 17 18 19 20 20 21 21 22 22 23 23 26 26 27 27 28 28 29 29 31 31 32 32 15 19 18 50 16 24 51 25 52 30 53 25 33 54 11 44 45 11 12 34 35 25 36 20 21 15 16 18 16 17 19 22 26 27 23 37 28 38 29 39 24 40 24 41 31 42 32 43 30 46 30 47 33 48 33 49 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 11 9 10 25 36 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 3.5301 1.7817 3.5301 0 5.4976 3.7656 3.7656 7.8602 5.4976 3.7656 4.6316 3.7656 2.6641 4.3961 2.6641 3.5301 5.2622 1.7702 4.3961 4.6316 2.8996 1.7702 0.8641 0.8641 4.6316 5.2622 6.1282 4.6316 2.8996 3.7656 6.1282 6.9942 6.9942 3.5535 3.155 4.6316 4.9331 5.1685 2.3626 1.7773 0.3284 4.7252 6.1282 6.0346 5.4976 5.1685 2.3626 6.1282 7.5312 1.2484 0.0024 5.4976 3.2286 8.3972 9.5965 12.6311 12.5965 9.5724 6.31 0.31 6.31 13.0965 4.31 4.31 4.81 3.31 11.0965 11.0965 10.0965 11.5965 11.5965 11.6312 10.0965 2.81 2.81 9.5618 11.1173 10.0757 5.81 12.5965 11.0965 1.81 1.81 1.31 13.0965 11.5965 12.5965 4.8926 4.2023 4.19 9.7865 3.12 3.12 8.9419 11.4294 12.9065 10.4765 4.62 3.69 1.5 1.5 13.7165 11.2865 12.9473 8.9524 6.93 0 12.7865 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 12 12 13 13 13 14 14 15 17 17 18 20 21 22 23 26 27 28 29 31 32 15 19 9 20 21 15 16 18 16 19 22 26 27 23 28 29 24 24 31 32 30 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3C000000000000000000000000000000000000003060C1000000000000815000001E00100800000C2CE19806300E804006008802A0D208000208002420000888818608C80E273686B51B80716025F01508B98798ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-hydroxyphenyl)propanoic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(4-hydroxyphenyl)propionic acid;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H10O5.C9H11NO3/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-7,16-18H;1-4,8,11H,5,10H2,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MEHRFHRYVOJEAS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.12671663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H21NO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.12671663 33 1 0 1 0 0 0 0 2 -1