54456837 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 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 4 5 5 6 6 7 7 7 8 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 9 29 10 30 8 5 6 8 9 19 11 20 12 14 15 13 10 11 21 13 22 23 16 24 17 25 18 26 18 27 28 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 12 7 22 13 8 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 2.5369 4.269 3.403 4.269 3.403 5.135 6.001 4.269 3.403 4.269 5.135 5.135 5.135 6.001 6.8671 6.8671 7.7331 7.7331 2.866 5.672 5.672 4.5981 5.672 5.4641 6.8671 6.8671 8.27 8.27 2 4.8059 -2.595 -3.595 0.905 -0.595 -1.095 -1.095 2.405 0.405 -2.095 -2.595 -2.095 1.905 0.905 3.405 1.905 3.905 2.405 3.405 -0.785 -0.785 -2.405 2.215 0.595 3.715 1.285 4.525 2.095 3.715 -2.285 -3.905 8 8 8 8 8 8 8 8 1 8 8 8 8 4 4 5 6 7 7 9 10 12 14 15 16 17 5 6 9 11 14 15 10 11 13 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003006800002008802A05200000200002420000888010688C809263282151280710124C0110999878ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydroxyphenyl)-3-phenyl-prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydroxyphenyl)-3-phenyl-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3,4-bis(oxidanyl)phenyl]-3-phenyl-prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dihydroxyphenyl)-3-phenyl-prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O3/c16-13(8-6-11-4-2-1-3-5-11)12-7-9-14(17)15(18)10-12/h1-10,17-18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WYUBYHGDUPOTPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CC(=O)C2=CC(=C(C=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CC(=O)C2=CC(=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.078644241 18 0 0 0 1 0 1 0 1 -1