70858561 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 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 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 27 15 4 5 6 16 7 17 18 8 9 10 19 11 20 12 21 13 22 11 23 24 14 25 14 26 15 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 3 4 5 6 16 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 2 3.732 2.866 3.732 2.866 2 3.732 2 3.732 2 2.866 2 3.732 2.866 2.866 3.403 3.9441 4.3426 1.4631 4.269 1.4631 4.269 1.4631 2.866 1.4631 4.269 2 -2.94 -2.94 1.56 2.06 0.56 2.06 3.06 0.06 0.06 3.06 3.56 -0.94 -0.94 -1.44 -2.44 1.25 1.4774 2.1677 1.75 3.37 0.37 0.37 3.37 4.18 -1.25 -1.25 -3.56 3 8 8 8 8 8 8 3 5 5 8 9 12 13 5 8 9 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000800000D00809800300880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyclohexa-2,4-dien-1-ylbenzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-cyclohexa-2,4-dienyl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyclohexa-2,4-dien-1-ylbenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyclohexa-2,4-dien-1-ylbenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyclohexa-2,4-dien-1-ylbenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cyclohexa-2,4-dien-1-ylbenzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-4,6-10H,5H2,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JDBNAPUIOJMHOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.083729621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H12O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CC=CC1C2=CC=C(C=C2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CC=CC1C2=CC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.083729621 15 1 0 1 0 0 0 0 1 -1