119199 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 8 8 8 8 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 17 17 18 18 5 10 12 30 10 19 31 6 8 20 7 21 22 9 11 13 14 10 12 15 23 16 17 24 18 25 16 26 27 19 28 19 29 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 5 1 6 8 20 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 5.5321 2.9176 4.666 8.9962 5.5321 4.666 3.8 6.3981 3.8 4.666 2.9061 2.9061 7.2641 6.3981 2 2 8.1301 7.2641 8.1301 5.5321 5.0646 4.2675 2.9132 7.2641 5.8612 1.4643 1.4643 8.6671 7.2641 2.3843 9.5331 -0.5746 -2.1092 -2.0746 2.4254 0.4254 0.9254 0.4254 0.9254 -0.5746 -1.0746 0.9601 -1.1093 0.4254 1.9254 0.4462 -0.5954 0.9254 2.4254 1.9254 1.0454 1.4003 1.4003 1.58 -0.1946 2.2354 0.7583 -0.9075 0.6154 3.0454 -2.4254 2.1154 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 8 9 11 12 13 14 15 17 18 8 9 11 13 14 12 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A09802300E80000600880220D208000200002420000888010608C808273682351A82714025E01108B90788ECFCCEA0000100001800004000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-8-oxidanyl-3,4-dihydroisochromen-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGKDFNDHPXVXHW-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 2021.10.14 256.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.07355886 19 1 0 1 0 0 0 0 1 -1