Chemical ID: 3998961

COc1ccc(cc1OC)c2nc(cs2)CC(=O)O
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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