7070 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 17 17 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 14 13 11 23 24 12 25 26 6 7 10 8 9 13 17 14 18 16 20 15 19 13 15 14 16 21 22 1 1 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 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 5.4641 2 3.732 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 2.866 4.5981 4.5981 2.866 2.3291 5.135 5.135 2.3291 5.135 2.3291 4.269 3.1951 3.1951 4.269 2.5 -2.5 -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 -3.81 -3.81 3.81 3.81 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 11 12 12 7 10 8 9 13 14 16 15 13 15 14 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 213 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 00000371C0730000060000000000000000000000000000000000306000000000000000014000001C02100000000C0A81182030C08040000080022442400082000020070008880000668808202281939180200060900008C8071080C00E88000020000000101000004000000020000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-amino-3-chloro-phenyl)-2-chloro-aniline IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-amino-3-chlorophenyl)-2-chloroaniline IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-amino-3-chlorophenyl)-2-chloroaniline IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(4-azanyl-3-chloranyl-phenyl)-2-chloranyl-aniline IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [4-(4-amino-3-chloro-phenyl)-2-chloro-phenyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HUWXDEQWWKGHRV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 252.022104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H10Cl2N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 253.1272 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)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 2011.09.13 252.022104 16 0 0 0 0 0 0 0 1 1