2712 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 32 33 34 35 17 8 7 7 7 6 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 21 21 16 3 31 6 8 10 11 11 21 7 9 10 12 11 22 23 14 15 13 16 24 17 25 18 26 19 27 17 28 20 29 20 30 32 33 34 35 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7.6574 2.6131 3.2366 4.2115 2.6131 4.2115 4.9933 2.8027 4.434 4.9933 3.2366 5.8873 5.8873 5.3896 3.701 6.7933 6.7933 5.6121 3.9235 4.8791 2.9784 2.318 2.318 5.8801 5.8801 5.8441 3.1085 7.3291 6.2046 3.469 2 5.017 2.4013 3.2049 3.5556 0.3068 0.9655 0.1837 -1.8408 -2.4001 0.4062 -0.2173 -0.7173 1.3811 -1.2173 -1.6183 0.3174 -1.752 1.6759 2.0613 -0.1965 -1.2381 2.6508 3.0362 3.331 -3.331 -0.3307 -1.1039 0.9373 -2.3719 1.2542 1.8785 -1.5502 2.8335 3.4579 0.8731 3.9354 -3.5575 -3.9081 -3.1045 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 12 13 14 15 16 18 19 10 12 14 15 13 16 17 18 19 17 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07B2000040000000000000000000000000000000000304000000400000000010000001C02040800000C0AC11804330082100000A003266264008200012000002888003804980860228091119420086080008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-methyl-amine InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 BUCORZSTKDOEKQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 299.08254 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C16H14ClN3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 299.75486 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 48.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 299.08254 21 0 0 0 0 0 0 0 1 1