11658860 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 17 7 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 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 12 5 8 21 4 5 9 14 6 10 15 16 7 11 8 17 18 19 20 22 23 24 12 25 13 26 13 27 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 4 9 5 14 2 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 7.4747 2.62 4.0288 4.8106 3.0539 4.8106 4.0288 3.0539 4.2513 5.7046 5.7046 6.6106 6.6106 3.5904 3.0539 2.4494 3.7598 4.5136 2.4494 3.0539 2 4.8558 4.3893 3.6469 5.6974 5.6974 7.1464 0.5367 -0.4875 0.636 0.0125 0.4135 -0.9875 -1.611 -1.3884 1.611 0.5472 -1.5221 0.0334 -1.0083 1.0744 1.0335 0.5515 -2.1696 -1.9975 -1.5264 -2.0084 -0.4875 1.473 2.2154 1.7489 1.1672 -2.1421 -1.3204 6 8 8 8 8 8 8 3 4 4 6 10 11 12 9 6 10 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 172 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371C0720000040000000000000000000000000000000000300000000580000000010000001C02100000000D02C11824320082C000008002204200000200002005000888800802880820228193118420002090008888071080C00E84000020001000000800004000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (5R)-7-chloranyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XTTZERNUQAFMOF-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.081477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H14ClN Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.68856 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1CNCCC2=C1C=C(C=C2)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@H]1CNCCC2=C1C=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 12 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 195.081477 13 1 1 0 0 0 0 0 1 1