63020139 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 16 8 8 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 11 12 13 13 13 9 12 10 23 10 11 12 6 7 8 10 9 14 15 16 17 18 19 20 21 11 22 13 24 25 26 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 6.6582 2.4608 3.6197 7.1582 4.155 4.8981 3.4858 4.8241 5.8492 3.4118 6.1582 7.4672 8.4182 4.4095 5.1892 3.0251 3.071 3.9466 5.2848 5.2389 4.3633 5.7937 2 8.2266 9.0079 8.6098 -1.2976 0.0104 1.2976 0.2413 -0.3497 -1.0188 -1.0928 0.3935 -0.7098 0.3194 0.2413 -0.7098 -1.0188 -1.4005 -1.5662 -0.678 -1.5536 -1.5077 -0.0214 0.8542 0.8083 0.7428 0.4253 -1.6085 -1.2104 -0.4292 8 8 8 8 8 1 1 4 4 9 9 12 11 12 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000000000000160000000000000000000000000018000001E04000800000E00C1D2042E8912081208AC0010F74C0000F0A071083840500D384008002012609100844000048000E040009811020D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-3-(2-methylthiazol-5-yl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-3-(2-methyl-5-thiazolyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,2-dimethyl-3-(2-methylthiazol-5-yl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO2S/c1-6-10-5-7(13-6)4-9(2,3)8(11)12/h5H,4H2,1-3H3,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UWYDMXXDDUTEDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.06669983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H13NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(S1)CC(C)(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(S1)CC(C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.06669983 13 0 0 0 0 0 0 0 1 -1