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Chemical ID: 7245422
Chemical ID:
7245422
Name [?]:
2-[2-(2,4-dimethylphenyl)thiazol-4-yl]acetic acid
SMILES [?]:
Cc1ccc(c(c1)C)c2nc(cs2)CC(=O)O
InChi [?]:
InChI=1/C13H13NO2S/c1-8-3-4-11(9(2)5-8)13-14-10(7-17-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,8,3,4,7,14,12,2,6,11,5,15,9,10,16,17,13/E:(15,16)/rA:17nCCCCCCCCCNCCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s10;d11;s9s12;s11;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO2S |
All Atoms: | 30 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95529 |
Area: | 430.758 |
Solvation: | -2.81366 |
Coulombic: | -31.3569 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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