7855 1 2 3 4 5 6 7 7 6 6 6 1 1 1 1 2 2 2 3 3 4 3 4 5 6 7 3 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 4.5981 2.866 2 3.732 2.866 2 1.4631 0.5 -0.5 -0 0 -1.12 0.62 -0.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.9 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100420000000000000000000000000000000000000000000000000000000000000000001C000000000008008100000000000000009004204200002000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NLHHRLWOUZZQLW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 53.026549100 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H3N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 53.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 53.026549100 4 0 0 0 0 0 0 0 1 -1