13929361 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 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 2 2 2 3 3 3 3 4 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 5 4 10 12 5 7 8 9 5 6 11 13 17 18 19 20 21 22 23 24 25 11 14 26 15 27 28 29 30 16 31 16 32 33 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 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 29 30 31 32 33 4.3211 3.732 5.9674 4.6783 4.9889 5.2619 6.9459 5.7612 6.1737 3.732 4.6783 2.866 6.2619 2.866 2 2 6.8181 7.5526 7.0738 5.1546 5.6334 6.3679 6.7803 6.3015 5.567 4.8709 2.866 6.2619 6.8819 6.2619 2.866 1.4631 1.4631 -1.5296 0.47 -0.9915 0.1653 -0.7853 0.97 -1.1977 -1.97 -0.013 1.47 1.7747 -0.03 0.97 1.97 0.47 1.47 -1.8044 -1.3256 -0.591 -1.8421 -2.5767 -2.0978 -0.1408 0.5937 0.1149 2.364 -0.65 0.35 0.97 1.59 2.59 0.16 1.78 8 8 8 8 8 8 8 8 8 8 2 2 2 4 6 10 10 12 14 15 4 10 12 6 11 11 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 279 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07220000000000000000000000000000001600000002C000000000000005801E000001E00000000000E0CC19E043EC0B30C1800A803B477440082802037022008D821B864D80820F2C095B1842108608000C8C9071889C09F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-1-(2-methyl-3-indolizinyl)-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H17NO/c1-10-9-11-7-5-6-8-15(11)12(10)13(16)14(2,3)4/h5-9H,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 POZOTDTYPVOSBT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.131014166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H17NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(N2C=CC=CC2=C1)C(=O)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(N2C=CC=CC2=C1)C(=O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 21.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 215.131014166 16 0 0 0 0 0 0 0 1 -1