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Chemical ID: 3998961
Chemical ID:
3998961
Name [?]:
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetic acid
SMILES [?]:
COc1ccc(cc1OC)c2nc(cs2)CC(=O)O
InChi [?]:
InChI=1/C13H13NO4S/c1-17-10-4-3-8(5-11(10)18-2)13-14-9(7-19-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,16,14,6,13,3,8,17,11,12,18,19,2,9,15/E:(15,16)/rA:19nCOCCCCCCOCCNCCSCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s13;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.54064 |
Area: | 465.331 |
Solvation: | -6.09264 |
Coulombic: | -44.1432 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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