9555274 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 35 7 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 2 2 2 3 3 4 5 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 4 6 8 7 8 14 8 25 26 7 9 10 11 20 12 21 12 22 23 14 15 16 24 17 27 18 28 19 29 19 30 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 4 -1 2 14 13 24 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 7.2101 4.6783 4.6783 4.9889 6.2619 3.732 3.732 5.2619 2.866 2.866 2 2 6.2781 5.9674 5.6103 7.2566 5.9209 7.5673 6.8994 2.866 2.866 1.4631 1.4631 6.3815 6.5719 6.5719 5.0036 7.6707 5.5069 8.1739 3.3818 -1.577 -3.1865 -0.6265 -2.3818 -1.8818 -2.8818 -2.3818 -1.3818 -3.3818 -1.8818 -2.8818 0.5302 -0.4203 1.2745 0.7364 2.225 1.687 2.4313 -0.7618 -4.0018 -1.5718 -3.1918 -0.8818 -2.9187 -1.8448 1.1467 0.275 2.6865 1.8148 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 7 9 10 11 13 13 15 16 17 18 6 8 7 8 7 9 10 11 12 12 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 327 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 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 00000371C073800000100000000000000000000000016000000030600000000000005801F400001C0058000001AC08C11E0431D0B6481000A0033463640092842D2112A41D98203074B88868A2C0999194200878880248CA371080000E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(4-bromophenyl)methyleneamino]benzimidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(4-bromophenyl)methylideneamino]-2-benzimidazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(<I>E</I>)-(4-bromophenyl)methylideneamino]benzimidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(4-bromophenyl)methylideneamino]benzimidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(4-bromophenyl)methylideneamino]benzimidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-[(E)-(4-bromobenzylidene)amino]benzimidazol-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11BrN4/c15-11-7-5-10(6-8-11)9-17-19-13-4-2-1-3-12(13)18-14(19)16/h1-9H,(H2,16,18)/b17-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UYVHMKYZWQPRQA-RQZCQDPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.01671 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11BrN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(N2N=CC3=CC=C(C=C3)Br)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(N2/N=C/C3=CC=C(C=C3)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.01671 19 0 0 0 1 1 0 0 1 -1