5798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 3 8 10 4 8 4 5 6 7 11 9 12 9 14 13 15 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.6783 4.6783 3.732 3.732 2.866 2.866 2 5.2619 2 4.8709 2.866 2.866 5.8819 1.4631 1.4631 0.6077 -1.0018 0.303 -0.697 0.803 -1.197 0.303 -0.197 -0.697 1.197 1.423 -1.817 -0.197 0.613 -1.007 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 5 6 7 3 8 4 8 4 5 6 7 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 103 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 000003718063000000000000000000000000000000016000000030000000000000005801F000001C0010000000080881160435D0B6C99000A0012463640082802DB112A009D9A03874988868A2C0999194200868900248C8271000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 benzimidazole IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 1H-benzimidazole IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 1H-benzimidazole IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 1H-benzimidazole IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 benzimidazole InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 HYZJCKYKOHLVJF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 118.053098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C7H6N2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 118.13594 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC=C2C(=C1)NC=N2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC=C2C(=C1)NC=N2 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 28.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 118.053098 9 0 0 0 0 0 0 0 1 1