54144655 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 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 15 30 19 31 20 32 20 21 8 10 11 9 12 13 9 21 22 15 23 18 24 16 25 17 26 16 17 20 19 27 28 19 29 1 1 1 1 1 1 2 3 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 8 6 21 9 7 22 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 2.5369 4.269 6.001 4.269 2.5369 4.269 5.135 4.269 5.135 3.403 5.135 6.001 4.269 5.135 3.403 6.001 4.269 5.135 4.269 5.135 3.403 5.672 2.866 5.672 6.538 3.732 6.538 3.732 5.672 2 4.8059 6.001 -3.655 -4.655 4.345 4.345 0.345 -1.655 0.845 -0.655 -0.155 -2.155 -2.155 1.345 1.345 2.845 -3.155 2.345 2.345 -3.155 -3.655 3.845 -0.155 -0.465 -1.845 -1.845 1.035 1.035 2.655 2.655 -3.465 -3.345 -4.965 4.965 8 8 8 8 1 8 8 8 8 8 8 8 8 6 6 7 7 8 10 11 12 13 14 14 15 18 10 11 12 13 9 15 18 16 17 16 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C07A3800000000000000000000000000000000000000306000000000000000014000001E00000800000C04819800300E80000200980620D208002200002420000888010688C809A63282151280710124C01109998F88C8B08E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-cyano-2-(3,4-dihydroxyphenyl)vinyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[3,4-bis(oxidanyl)phenyl]-2-cyano-ethenyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-cyano-2-(3,4-dihydroxyphenyl)vinyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO4/c17-9-13(12-5-6-14(18)15(19)8-12)7-10-1-3-11(4-2-10)16(20)21/h1-8,18-19H,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODMQQOYLSQLELK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.06880783 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=C(C#N)C2=CC(=C(C=C2)O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=C(C#N)C2=CC(=C(C=C2)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.06880783 21 0 0 0 1 0 1 0 1 -1