3036156 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 7 7 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 3 6 8 10 12 4 7 15 5 16 17 6 18 19 20 21 9 10 22 23 24 11 25 26 12 13 27 14 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 3 1 3 1 4 7 15 1 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 4.326 6.001 5.135 5.944 5.635 4.635 5.135 3.3749 4.269 6.001 4.269 5.135 3.403 2.5369 5.6874 6.254 6.5104 6.2415 5.5702 4.6998 4.0286 3.1834 2.7853 3.5665 3.732 6.538 5.135 2 1.7234 -1.3644 1.1356 1.7234 2.6744 2.6744 0.1356 1.4144 -0.3644 -0.3644 -1.3644 -1.8644 -1.8644 -2.3644 0.8541 1.1864 1.9755 2.8033 3.291 3.291 2.8033 2.004 1.2228 0.8247 -0.0544 -0.0544 -2.4844 -2.6744 8 8 5 8 8 8 8 2 2 3 7 7 9 11 10 12 7 9 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07300000000000000000000000000000001600000002C0000000000000000018000001C00000000000C28C11A043E8093081000E01A3067440882802031002000D8202844980820E2C0D191842008608000C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethynyl-5-[(2S)-1-methyl-2-pyrrolidinyl]pyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethynyl-5-[(2<I>S</I>)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NUPUDYKEEJNZRG-LBPRGKRZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.115698455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCC1C2=CN=CC(=C2)C#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC[C@H]1C2=CN=CC(=C2)C#C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.115698455 14 1 1 0 0 0 0 0 1 -1