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Chemical ID: 4703399
Chemical ID:
4703399
Name [?]:
2-(3,4-dimethoxyphenyl)thiazole-4-carboxylic acid
SMILES [?]:
COc1ccc(cc1OC)c2nc(cs2)C(=O)O
InChi [?]:
InChI=1/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,14,6,13,3,8,11,16,12,17,18,2,9,15/E:(14,15)/rA:18nCOCCCCCCOCCNCCSCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.90221 |
Area: | 445.925 |
Solvation: | -5.24592 |
Coulombic: | -47.9106 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 265.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.63 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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