854057 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 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 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 16 16 17 14 30 14 5 9 20 5 6 7 8 14 18 19 10 21 11 22 12 13 11 23 24 15 25 16 26 17 27 17 28 29 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 28 29 30 2.5369 3.403 6.001 5.135 6.001 4.269 5.135 6.8671 6.8671 6.001 6.8671 6.8671 7.7331 3.403 7.7331 8.5991 8.5991 4.6675 3.8705 5.4641 4.5981 7.404 6.001 7.404 6.3301 7.7331 7.7331 9.136 9.136 2 -0.5 -2 0.5 -1 -0.5 -0.5 -2 -1 1 -2.5 -2 2 0.5 -1 2.5 1 2 -0.0251 -0.0251 0.81 -2.31 -0.69 -3.12 -2.31 2.31 -0.12 3.12 0.69 2.31 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 8 9 9 10 12 13 15 16 5 7 8 10 11 12 13 11 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 249 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000306000000000000000014000001E00100800000C0881980030C882C00200880224D24800820000210200088801006488082072C0959184600864D001C8C807BCC8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-anilinophenyl)acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-anilinophenyl)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-anilinophenyl)acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-anilinophenyl)acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylazanylphenyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-anilinophenyl)acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13NO2/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9,15H,10H2,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NJFCAWNKWPIBAG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.094628657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H13NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC=CC=C2CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC2=CC=CC=C2CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.094628657 17 0 0 0 0 0 0 0 1 -1