67158120 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 31 32 17 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 16 16 17 17 18 19 18 15 32 15 8 9 12 10 11 15 12 13 28 12 14 10 20 21 11 22 23 24 25 26 27 14 16 17 18 29 19 30 19 31 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 30 31 32 2 10.6279 10.6279 7.1279 9.1279 5.5443 5.5443 7.6279 7.6279 8.6279 8.6279 6.1279 4.5981 4.5981 10.1279 3.732 3.732 2.866 2.866 7.7356 7.0453 7.0453 7.7356 9.2105 8.5202 8.5202 9.2105 5.7369 3.732 3.732 2.3291 11.2479 0.803 -1.063 0.669 -0.197 -0.197 0.6077 -1.0018 0.669 -1.063 0.669 -1.063 -0.197 0.303 -0.697 -0.197 0.803 -1.197 0.303 -0.697 1.2796 0.881 -1.2751 -1.6736 0.881 1.2796 -1.6736 -1.2751 1.197 1.423 -1.817 -1.007 -1.063 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 13 14 16 17 18 12 13 12 14 14 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0000400000000000000000000000001600000003C400000000000005801F000001E0210080000080AC1162431D8B7C99200A80124627C0082802DA117A00999203876988868A2C19B91942008689602C8C8271000000000004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1H-benzimidazol-2-yl)piperazine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1H-benzimidazol-2-yl)-1-piperazinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1<I>H</I>-benzimidazol-2-yl)piperazine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1H-benzimidazol-2-yl)piperazine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloranyl-1H-benzimidazol-2-yl)piperazine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-chloro-1H-benzimidazol-2-yl)piperazine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H13ClN4O2/c13-8-1-2-9-10(7-8)15-11(14-9)16-3-5-17(6-4-16)12(18)19/h1-2,7H,3-6H2,(H,14,15)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RKNBECAHKGGFPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0727034 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H13ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=NC3=C(N2)C=C(C=C3)Cl)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=NC3=C(N2)C=C(C=C3)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0727034 19 0 0 0 0 0 0 0 1 -1