25429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 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 5 5 5 6 6 7 9 9 10 10 11 11 12 14 14 14 13 14 13 6 8 15 7 8 8 13 20 7 9 10 11 16 12 17 12 18 19 21 22 23 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 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 7.7619 6.2619 4.6783 4.6783 6.2619 3.732 3.732 5.2619 2.866 2.866 2 2 6.7619 8.2619 4.8709 2.866 2.866 1.4631 1.4631 6.5719 7.7249 8.5719 8.7988 -0.697 -1.563 0.9737 -0.6357 0.169 0.669 -0.331 0.169 1.169 -0.831 0.669 -0.331 -0.697 -1.563 1.563 1.789 -1.451 0.979 -0.641 0.7059 -1.873 -2.1 -1.253 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 9 10 11 6 8 7 8 7 9 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C073300000000000000000000000000000016000000030000000000000005801F000001E0010000000080881160233D8B6C99400A80124627C0082802DA112A00999203074998868A2C0999194200868910248C8271000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 methyl N-(1H-benzimidazol-2-yl)carbamate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(1H-benzimidazol-2-yl)carbamic acid methyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 methyl N-(1H-benzimidazol-2-yl)carbamate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 methyl N-(1H-benzimidazol-2-yl)carbamate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(1H-benzimidazol-2-yl)carbamic acid methyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 TWFZGCMQGLPBSX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 191.069477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C9H9N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 191.18666 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 COC(=O)NC1=NC2=CC=CC=C2N1 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 COC(=O)NC1=NC2=CC=CC=C2N1 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 67 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 191.069477 14 0 0 0 0 0 0 0 1 3