70308058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 6 7 9 11 5 6 8 17 7 11 18 19 20 21 22 10 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 8 6 17 2 1 5 4 7 11 18 3 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 24 25 26 27 28 29 30 31 2.866 4.8147 5.0614 3.732 4.6456 3.8366 5.3147 2.866 5.2215 2.866 4.8535 2 3.732 2 3.732 2.866 3.2121 4.1638 3.7718 3.2166 5.7296 5.8163 2.654 2.2554 5.7879 5.4736 4.6551 1.4631 4.269 1.4631 4.269 -3.308 2.3944 -1.171 1.192 0.7853 2.1865 1.5284 0.692 3.308 -0.308 -0.1929 -0.808 -0.808 -1.808 -1.808 -2.308 1.5297 0.3951 2.8031 2.1865 1.0677 1.8928 1.2746 0.5843 3.0558 3.8744 3.5602 -0.498 -0.498 -2.118 -2.118 5 3 8 8 8 8 8 8 4 5 10 10 12 13 14 15 8 11 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0730000040000000000000000000000000160000000300000000000000000010000001C02000000000D02C1182432008300000090062042000002000020050008880008028808A02281931084200020800088880F1080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[(4-chlorophenyl)methyl]-1-methyl-pyrrolidine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[(4-chlorophenyl)methyl]-1-methyl-3-pyrrolidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>R</I>)-4-[(4-chlorophenyl)methyl]-1-methylpyrrolidine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[(4-chlorophenyl)methyl]-1-methylpyrrolidine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-[(4-chlorophenyl)methyl]-1-methyl-pyrrolidine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-(4-chlorobenzyl)-1-methyl-pyrrolidine-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H15ClN2/c1-16-8-11(12(7-15)9-16)6-10-2-4-13(14)5-3-10/h2-5,11-12H,6,8-9H2,1H3/t11-,12?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KQRVLWAKPRAPJZ-PXYINDEMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0923762 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H15ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC(C(C1)C#N)CC2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C[C@@H](C(C1)C#N)CC2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0923762 16 2 1 1 0 0 0 0 1 -1