54457283 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 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 15 15 16 17 18 18 19 11 29 14 30 17 31 10 7 8 9 10 13 15 11 20 12 21 16 22 12 14 23 17 24 16 18 25 26 19 19 27 28 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 8 5 21 12 10 23 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 4.269 2.5369 5.135 7.7331 5.135 6.8671 5.135 6.001 4.269 6.8671 4.269 6.001 6.001 3.403 7.7331 3.403 6.001 7.7331 6.8671 5.672 6.538 4.269 5.4641 5.4641 8.27 2.866 8.27 6.8671 4.8059 2 5.135 3.905 2.905 -3.595 -0.095 1.405 -1.595 2.405 0.905 0.905 -0.595 2.905 -0.095 -2.095 2.405 -2.095 1.405 -3.095 -3.095 -3.595 2.715 1.215 0.285 -0.405 -1.785 -1.785 1.095 -3.405 -4.215 4.215 2.595 -4.215 8 8 8 8 8 1 8 8 8 8 8 8 8 5 5 6 6 7 8 9 11 13 14 15 17 18 7 9 13 15 11 12 16 14 17 16 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003006800002008802A05200000200002420000888010688C809263282151280710124C0110999878AC8B08E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,4-bis(oxidanyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(3,4-dihydroxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12O4/c16-12-3-1-2-11(9-12)13(17)6-4-10-5-7-14(18)15(19)8-10/h1-9,16,18-19H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WZCFLOPLJCNJKN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.07355886 19 0 0 0 1 0 1 0 1 -1