69838522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 6 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 15 24 15 5 9 10 5 7 7 8 11 12 10 16 15 17 18 19 13 20 14 21 14 22 23 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 2.31 3.81 4.81 6.2188 5.2439 7.0006 7.0006 6.2188 3.81 5.2439 7.8946 7.8946 8.8006 8.8006 3.31 6.3568 3.2274 3.9177 4.8573 7.8874 7.8874 9.3364 9.3364 2 0.5617 1.4278 -0.3043 -1.4278 -1.2052 0.1957 -0.8043 0.8192 -0.3043 0.5967 0.7304 -1.3389 0.2165 -0.8251 0.5617 1.4237 -0.5163 -0.9149 1.0814 1.3503 -1.9589 0.5286 -1.1372 1.0987 8 8 8 8 8 8 6 6 7 11 12 13 7 11 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733000000000000000000000000000000000000000300000000400000000010000001E00080800000C08C1980430C8820002008A0224D648008200002002001888008864880A20228091B180200060800018C8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,2,3-benzotriazepin-3-yl)acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,2,3-benzotriazepin-3-yl)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,2,3-benzotriazepin-3-yl)acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,2,3-benzotriazepin-3-yl)acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,2,3-benzotriazepin-3-yl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,2,3-benzotriazepin-3-yl)acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H9N3O2/c14-10(15)7-13-6-5-8-3-1-2-4-9(8)11-12-13/h1-6H,7H2,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JELOTQVBPUQXNE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.069476538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H9N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CN(N=N2)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CN(N=N2)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.069476538 15 0 0 0 0 0 0 0 1 -1