2332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 8 15 16 8 17 4 5 8 6 10 7 11 9 12 9 13 14 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.732 2 2.866 3.732 2 3.732 2 2.866 2.866 4.269 1.4631 4.269 1.4631 2.866 3.732 4.269 2 1.44 1.44 -0.06 -0.56 -0.56 -1.56 -1.56 0.94 -2.06 -0.25 -0.25 -1.87 -1.87 -2.68 2.06 1.13 2.06 8 8 8 8 8 8 3 3 4 5 6 7 4 5 6 7 9 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0630000000000000000000000000000000000000000300000000000000000010000001C00100000000C00811800310080400000A00222622000820000A000000888002004980820A28091118020006080000888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenecarboximidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenecarboximidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenecarboximidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenecarboximidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXXJHWLDUBFPOL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.068748264 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.068748264 9 0 0 0 0 0 0 0 1 -1