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Chemical ID: 4118430
Chemical ID:
4118430
Name [?]:
2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILES [?]:
COc1cc(nc(n1)Sc2ccccc2C(=O)O)OC
InChi [?]:
InChI=1/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,20,13,12,14,11,4,15,10,3,5,16,7,8,6,17,18,2,19,9/E:(1,2)(10,11)(14,15)(16,17)(18,19)/rA:20nCOCCCNCNSCCCCCCCOOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N2O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.81302 |
Area: | 444.113 |
Solvation: | -3.2898 |
Coulombic: | -57.2019 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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