119380 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 8 7 7 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 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 12 3 8 4 7 9 11 5 8 13 6 14 15 7 16 17 18 19 10 20 21 22 11 23 12 24 25 26 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 2 5 8 13 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 4.5691 2.9511 4.2601 3.7601 4.5691 4.2601 3.2601 3.7601 2 2.9511 3.2601 2.6723 4.5174 4.8791 5.1355 4.8665 4.1953 3.3249 2.6536 1.8084 1.4103 2.1916 2.3614 2.1707 2.3079 3.1739 -0.6833 1.4923 -1.6343 0.9045 1.4923 2.4434 2.4434 -0.0955 1.1833 -0.6833 -1.6343 -2.4434 0.5186 0.9554 1.7445 2.5723 3.06 3.06 2.5723 1.7729 0.9917 0.5936 -0.4917 -2.0789 -2.9449 -2.8078 8 8 8 6 8 8 1 1 3 4 8 10 3 8 11 13 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732000000000000000000000000000000162C00000000000000000000000018000001E0004000000082CC19604328493100000A901A4724200800000242200201821BE6C5A02261A0091B38411886680189849439891820000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5-[(2<I>S</I>)-1-methylpyrrolidin-2-yl]-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ILLGYRJAYAAAEW-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.110613074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H14N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NOC(=C1)C2CCCN2C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NOC(=C1)[C@@H]2CCCN2C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.110613074 12 1 1 0 0 0 0 0 1 -1