5318116 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 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 10 29 18 30 19 31 18 6 7 9 10 18 11 20 11 14 15 12 21 13 22 13 23 24 16 25 17 26 19 27 19 28 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 7 5 20 11 22 8 2 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 10.3312 9.4651 2.5369 7.7331 7.7331 8.5991 6.8671 5.135 7.7331 9.4651 6.001 8.5991 9.4651 4.269 5.135 3.403 4.269 8.5991 3.403 6.8671 7.1962 6.001 8.5991 10.0021 4.269 5.672 2.866 4.269 10.8681 9.4651 2 -0.06 1.44 1.44 1.44 -0.56 -0.06 -0.06 -0.06 -1.56 -0.56 -0.56 -2.06 -1.56 -0.56 0.94 -0.06 1.44 0.94 0.94 0.56 -1.87 -1.18 -2.68 -1.87 -1.18 1.25 -0.37 2.06 -0.37 2.06 1.13 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 9 10 12 14 15 16 17 6 9 10 14 15 12 13 13 16 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 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 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 00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800300E80000200880220D208000200002420000888010608C808273682151280714025E01108990788C8B08EA0000100001800004000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-6-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-oxidanyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-9,16-17H,(H,18,19)/b7-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UWXXIBUTKVUHTR-QPJJXVBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 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 C1=CC(=C(C(=C1)O)C(=O)O)C=CC2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.07355886 19 0 0 0 1 1 0 0 1 -1