23509272 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 7 10 26 14 27 18 7 8 9 7 11 12 10 19 13 20 14 15 21 16 22 14 23 17 24 17 25 18 2 1 1 1 1 3 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 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 3.403 2.5369 4.269 8.5991 4.269 5.135 4.269 3.403 5.135 3.403 5.135 6.001 5.135 4.269 6.001 6.8671 6.8671 7.7331 2.866 5.672 4.5981 6.001 5.672 6.001 7.404 2 4.8059 1.405 -2.095 -3.095 3.405 -0.095 1.405 0.905 -0.595 -0.595 -1.595 2.405 0.905 -1.595 -2.095 2.905 1.405 2.405 2.905 -0.285 -0.285 2.715 0.285 -1.905 3.525 1.095 -1.785 -3.405 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 10 11 12 13 15 16 8 9 11 12 10 13 14 15 16 14 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 351 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000306000000000000000014000001E00000800000C048198003006800002009806A05200002200002420000888010688C809A63282151280710124C01109998F8ACCF0CE6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydroxybenzoyl)benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3,4-dihydroxyphenyl)-oxomethyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydroxybenzoyl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydroxybenzoyl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[3,4-bis(oxidanyl)phenyl]carbonylbenzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-protocatechuoylbenzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H9NO3/c15-8-9-1-3-10(4-2-9)14(18)11-5-6-12(16)13(17)7-11/h1-7,16-17H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VMDNCQVMYTVALK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.058243149 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H9NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C#N)C(=O)C2=CC(=C(C=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C#N)C(=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 81.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 239.058243149 18 0 0 0 0 0 0 0 1 -1