134664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 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 5 5 6 6 7 7 8 8 9 10 10 11 2 4 17 11 4 5 7 6 8 12 9 13 10 14 9 15 16 11 18 19 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 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 3.4088 2.4339 4.1906 4.1906 5.0846 5.0846 3.4088 5.9906 5.9906 2.4339 2 5.0774 5.0774 3.5468 6.5264 6.5264 3.5468 2.0473 1.38 0.8213 0.5987 -0.8022 0.1978 -1.3369 0.7324 -1.4257 -0.823 0.2186 -1.2032 -0.3022 -1.9568 1.3524 -2.0302 -1.1351 0.5307 1.4257 -1.6879 -0.3022 8 8 8 8 8 8 3 3 4 5 6 8 4 5 6 8 9 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 184 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0730000000000000000000000000000000000000000300000000400000000010000001C00180000000C08C1180430C080620000A0023463400092040020020018880010649808202280919180200060980008C8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1H-1,2-benzodiazepine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1H-1,2-benzodiazepine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1H-1,2-benzodiazepine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1H-1,2-benzodiazepine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1H-1,2-benzodiazepine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SVUOLADPCWQTTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.068748 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H8N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.17322 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=CC=NN2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C2C(=C1)C=CC=NN2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 24.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.068748 11 0 0 0 0 0 0 0 1 4