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Chemical ID: 7971359
Chemical ID:
7971359
Name [?]:
2-[2-[2-(2,6-dimethylphenoxy)acetyl]thiazol-4-yl]acetic acid
SMILES [?]:
Cc1cccc(c1OCC(=O)c2nc(cs2)CC(=O)O)C
InChi [?]:
InChI=1/C15H15NO4S/c1-9-4-3-5-10(2)14(9)20-7-12(17)15-16-11(8-21-15)6-13(18)19/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,4,3,5,17,9,15,2,6,14,10,18,7,12,13,11,19,20,8,16/E:(1,2)(4,5)(9,10)(18,19)/rA:21nCCCCCCCOCCOCNCCSCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;d12;s13;d14;s12s15;s14;s17;d18;s18;s6;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6888,-1.1978;.0244,-2.0713,-1.2061;.0395,-2.772,-.0142;.0359,-2.0919,1.1883;.023,-.7047,1.1992;.0199,-.0334,2.3809;1.3869,.1835,2.7363;1.4537,.9278,4.0449;.4307,1.2418,4.6173;2.7524,1.2719,4.6257;3.0261,1.9125,5.759;4.2652,2.1234,6.105;5.2793,1.6849,5.3008;4.3943,.9371,4.0061;4.5784,2.8493,7.388;3.8718,4.1803,7.3975;3.1845,4.5062,6.4587;4.0061,5.004,8.4488;.0523,-2.8562,2.487;
Chemical Details
Atom Count
Formula: | C15H15NO4S |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.00672 |
Area: | 509.784 |
Solvation: | -5.73788 |
Coulombic: | -45.7824 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.63 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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