6430745 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 32 33 34 35 8 7 6 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 9 3 4 7 5 17 18 6 19 20 6 21 22 23 24 8 9 25 26 27 28 10 11 12 13 29 14 30 15 31 15 32 16 33 34 35 2 1 1 1 1 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 1 1 1 1 7 2 8 9 25 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 32 33 34 35 2 3.732 4.5411 2.923 4.232 3.232 3.732 4.5981 2.866 2.866 3.732 2 3.732 2 2.866 2.866 4.8511 5.1075 2.3566 2.613 4.8385 4.1672 3.2969 2.6256 4.269 4.2881 5.135 4.9081 4.269 1.4631 4.269 1.4631 2.246 2.866 3.486 0.9806 1.9806 2.5684 2.5684 3.5194 3.5194 0.9806 0.4806 0.4806 -0.5194 -1.0194 -1.0194 -2.0194 -2.0194 -2.5194 -3.5194 2.0314 2.8205 2.8205 2.0314 3.6483 4.136 4.136 3.6483 1.2906 -0.0564 0.1706 1.0175 -0.7094 -0.7094 -2.3294 -2.3294 -3.5194 -4.1394 -3.5194 3 8 8 8 8 8 8 7 10 10 11 12 13 14 8 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 237 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0722000000000000000000000000000000160000000300000000000000000010000001E00000000000C2CC198043200830000008802A05200000200002400000888018800C80820328095318421002080008889871888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(p-tolyl)-2-pyrrolidin-1-yl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methylphenyl)-2-pyrrolidin-1-yl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(p-tolyl)-2-pyrrolidino-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APSJUNFBAXIXLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.146664230 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H19NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 217.146664230 16 1 0 1 0 0 0 0 1 -1