7111 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 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 9 23 24 10 25 26 4 5 7 6 8 11 15 12 16 13 17 14 18 11 13 12 14 19 20 21 22 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 20 21 22 23 24 25 26 2.866 2.866 2.866 2.866 2 3.732 3.732 2 2.866 2.866 2 3.732 3.732 2 1.4631 4.269 4.269 1.4631 1.4631 4.269 4.269 1.4631 2.3291 3.403 3.403 2.3291 -3.5 3.5 -0.5 0.5 -1 1 -1 1 -2.5 2.5 -2 2 -2 2 -0.69 0.69 -0.69 0.69 -2.31 2.31 -2.31 2.31 -3.81 -3.81 3.81 3.81 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 7 8 9 9 10 10 5 7 6 8 11 12 13 14 11 13 12 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 145 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0730000000000000000000000000000000000000000306000000000000000014000001C00100000000C0881180030C08040000080022442400082000020020008880000648808202280919180200060900008C8071080C00E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 benzidine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-aminophenyl)aniline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-aminophenyl)aniline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-aminophenyl)aniline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 benzidine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HFACYLZERDEVSX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.100048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H12N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.23708 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C2=CC=C(C=C2)N)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1C2=CC=C(C=C2)N)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 184.100048 14 0 0 0 0 0 0 0 1 1