743900 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 30 17 7 7 7 6 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 5 6 8 7 8 8 27 28 9 19 20 7 10 11 12 13 14 21 15 22 16 23 17 24 15 25 26 18 29 18 30 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 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 30 8.903 4.6783 4.6783 6.2619 4.9889 3.732 3.732 5.2619 5.9674 2.866 2.866 6.2781 6.6353 2 2 7.2566 7.6138 7.9244 4.9684 4.3751 2.866 2.866 5.864 6.4427 1.4631 1.4631 6.5719 6.5719 7.4492 8.0279 1.521 -0.2544 -1.8638 -1.0591 0.6961 -0.5591 -1.5591 -1.0591 0.9024 -0.0591 -2.0591 1.8529 0.1581 -0.5591 -1.5591 2.0591 0.3643 1.3148 1.3158 0.7835 0.5609 -2.6791 2.3144 -0.4313 -0.2491 -1.8691 -1.596 -0.5222 2.6484 -0.0972 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 7 9 9 10 11 12 13 14 16 17 6 8 7 8 7 10 11 12 13 14 15 16 17 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000004000000000000000000000000016000000030600000000000005801F400001C02100000000C0AC11E2431D0B74C1000A0032462640082802D2117A009D8203876988868A2C19B91942008688002C8C8271080000E04000000000000200800000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-chlorophenyl)methyl]benzimidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-chlorophenyl)methyl]-2-benzimidazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-chlorophenyl)methyl]benzimidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-chlorophenyl)methyl]benzimidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-chlorophenyl)methyl]benzimidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorobenzyl)benzimidazol-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKBJSDNECZUKSR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.0719751 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12ClN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.0719751 18 0 0 0 0 0 0 0 1 -1