58898012 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 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 6 8 13 26 13 6 12 6 9 10 14 8 11 15 16 12 17 18 19 20 21 22 13 23 24 25 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 6.7871 2.5896 3.1249 7.2871 8.5472 7.5961 5.027 5.9781 9.2903 8.7551 4.2839 6.2871 3.3328 9.1368 4.5384 5.3181 9.7052 9.751 8.8754 8.1486 8.884 9.3615 4.7724 3.9928 5.9226 2 -0.4197 0.8883 -0.759 1.1191 -0.141 0.1681 -0.141 0.1681 0.5282 -1.1191 0.5282 1.1191 0.2192 -0.3326 -0.5227 -0.6884 0.0674 0.943 0.9889 -1.248 -1.7256 -0.9902 0.9099 1.0756 1.6207 0.6967 8 8 8 8 8 1 1 4 4 8 6 8 6 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 185 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000000000000160000000000000000000000000018000001E04000800000D00C1D2042E8912081208AC0010F74C0000F0A071083840500D384008002012609100844000048000E040009811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-isopropylthiazol-5-yl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propan-2-yl-5-thiazolyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-isopropylthiazol-5-yl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO2S/c1-6(2)9-10-5-7(13-9)3-4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZHCOAIIKSUDIMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 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 CC(C)C1=NC=C(S1)CCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=NC=C(S1)CCC(=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