655586 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 28 29 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 11 6 7 19 7 8 12 26 27 18 28 29 8 10 9 11 14 15 12 20 13 13 21 16 22 17 23 18 24 18 25 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 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 27 28 29 4.269 6.0812 6.0812 2.5369 10.6648 5.135 6.6648 5.135 7.6648 4.269 4.269 3.403 3.403 8.1648 8.1648 9.1648 9.1648 9.6648 6.2738 4.269 2.866 7.8548 7.8548 9.4748 9.4748 2 2.5369 10.9748 10.9748 -1.81 0.9947 -0.6147 1.19 0.19 0.69 0.19 -0.31 0.19 1.19 -0.81 0.69 -0.31 1.056 -0.676 1.056 -0.676 0.19 1.584 1.81 -0.62 1.593 -1.213 1.593 -1.213 0.88 1.81 -0.3469 0.7269 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 8 9 9 10 11 12 14 15 16 17 6 7 7 8 8 10 11 14 15 12 13 13 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 293 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073800004000000000000000000000000016000000030600000000000005801F400001C02100000000C0A811F2031D0B6C99000A0032662640082802DA117A00999203076988868A2C1DBD1D42408689002C8C8271080000E0800800006000030100100000C000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-7-chloro-3<I>H</I>-benzimidazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-7-chloranyl-3H-benzimidazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(6-amino-4-chloro-1H-benzimidazol-2-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H11ClN4/c14-10-5-9(16)6-11-12(10)18-13(17-11)7-1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NZRATORTMDZJPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.0672241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H11ClN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3Cl)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3Cl)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.0672241 18 0 0 0 0 0 0 0 1 -1