7768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 6 8 19 4 5 9 10 6 11 12 7 13 14 15 16 8 17 18 2 1 1 1 1 1 1 1 1 1 1 1 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 2 3.6828 4.1828 4.8063 3.1828 4.5838 2.5593 2.7818 4.7414 4.0448 5.3649 5.1928 3.3208 2.6242 4.7217 5.2038 2.1728 2.0007 3.6828 -0.9749 -0.7853 1.4053 0.6235 1.4053 -0.3514 0.6235 -0.3514 1.6743 2.0098 0.3545 1.1082 2.0098 1.6743 -0.9559 -0.3514 1.1082 0.3545 -1.4053 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 90.5 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 00000371C0622000000000000000000000000000000000000000000000000580000000000000001E00100000000800C18004000002C000000800011010000000000000000000810800000000120080000400000016008000011808000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 azepan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azepanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 azepan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 azepan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 azepan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JBKVHLHDHHXQEQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 113.084064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H11NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 113.15764 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCC(=O)NCC1 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CCC(=O)NCC1 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 113.084064 8 0 0 0 0 0 0 0 1 3