450545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 11 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 13 14 3 4 5 8 6 9 7 10 7 11 12 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.866 2.866 2 3.732 2 3.732 2.866 1.4631 4.269 1.4631 4.269 2.866 3.403 2.3291 1.345 0.345 -0.155 -0.155 -1.155 -1.155 -1.655 0.155 0.155 -1.465 -1.465 -2.275 1.655 1.655 8 8 8 8 8 8 2 2 3 4 5 6 3 4 5 6 7 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 46.1 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 0000037180620000000000000000000000000000000000000000300000000000000000010000001C0010000000080881100030C08040000080002442400082000020020008880000648808202280919180200060900008C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 aniline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 aniline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 aniline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 aniline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 phenylamine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6-1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PAYRUJLWNCNPSJ-KWCOIAHCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 92.069283 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H7N Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 92.127214 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=[11C](C=C1)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 92.069283 7 0 0 0 0 0 0 1 1 1