1647 1 2 3 4 5 6 7 8 9 10 11 7 7 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 3 10 11 5 4 6 7 5 8 9 1 1 1 3 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 5.4641 2 4.5981 3.732 2.866 4.9966 4.1996 3.3335 4.1306 6.001 5.4641 -0.19 0.81 0.31 -0.19 0.31 0.7849 0.7849 -0.6649 -0.6649 0.12 -0.81 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037180430000000000000000000000000000000000000000000000000000000000000000001C00100000000800C100040000004000001004000000000000000000000000800000000080000000000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanylpropanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AGSPXMVUFBBBMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 70.053098200 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H6N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 70.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CN)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 70.053098200 5 0 0 0 0 0 0 0 1 -1