3171 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 7 23 12 24 13 25 15 26 12 8 20 21 8 9 16 12 17 10 11 13 18 14 19 15 15 22 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 7 1 8 9 16 3 1 8 6 7 12 17 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 3.403 6.001 2.5369 4.269 4.269 6.001 4.269 5.135 4.269 3.403 5.135 5.135 3.403 5.135 4.269 4.269 5.135 2.866 5.672 6.538 6.001 5.672 3.403 6.001 2 4.8059 1.345 2.845 -2.155 -3.155 2.845 0.845 0.845 1.345 -0.155 -0.655 -0.655 2.345 -1.655 -1.655 -2.155 1.465 0.725 -0.345 -0.345 1.155 0.225 -1.965 1.965 3.465 -1.845 -3.465 3 3 8 8 8 8 8 8 7 8 9 9 10 11 13 14 1 6 10 11 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806300E80400200880220D208000200002020000888818688880B363682911380700125F011099807D8F8B58E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-3-[3,4-bis(oxidanyl)phenyl]-3-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QXWYKJLNLSIPIN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.06372245 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H11NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.06372245 15 2 0 2 0 0 0 0 1 -1