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Chemical ID: 5624545
Chemical ID:
5624545
Name [?]:
2-(2-methyl-4-phenyl-thiazol-5-yl)acetic acid
SMILES [?]:
Cc1nc(c(s1)CC(=O)O)c2ccccc2
InChi [?]:
InChI=1/C12H11NO2S/c1-8-13-12(9-5-3-2-4-6-9)10(16-8)7-11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,7,2,11,5,8,4,3,9,10,6/E:(3,4)(5,6)(14,15)/rA:16nCCNCCSCCOOCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s4;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.70082 |
Area: | 401.3 |
Solvation: | -2.33169 |
Coulombic: | -31.8423 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 233.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.77 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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