Chemical ID: 4118430

COc1cc(nc(n1)Sc2ccccc2C(=O)O)OC
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

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