27281606 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 8 14 10 14 7 5 15 22 7 11 16 7 9 12 9 10 17 13 18 19 20 13 21 23 24 25 26 27 28 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 4 7 11 16 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 8.1424 8.1424 4.5981 2.866 3.732 5.4641 4.5981 7.1962 6.3301 7.1962 3.732 5.4641 6.3301 8.726 2 3.732 6.3301 3.112 3.732 4.352 4.9272 2.866 6.3301 9.1868 9.1868 1.69 1.4631 2.31 0.3047 -1.3047 1.5 0.5 -0 0 0.5 0 0.5 -1 -1 -1 -1.5 -0.5 -0 0.62 1.12 -1 -1.62 -1 -1.31 1.12 -2.12 -0.9147 -0.0853 0.5369 -0.31 -0.5369 5 8 8 8 8 8 8 5 6 6 8 8 10 12 4 9 12 9 10 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E82C004008802A05200000208002420000888818E88C81D263284B53BA4312224D0110EA9879ADCB3CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/t7-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VKEQBMCRQDSRET-SSDOTTSWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=CC2=C(C=C1)OCO2)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)C1=CC2=C(C=C1)OCO2)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.08954328 15 1 1 0 0 0 0 0 1 -1