Chemical ID: 4256185

Cc1cc(nc(n1)SCc2ccc(cc2)C(=O)OC)O
Chemical ID:
4256185
Name [?]:
methyl 4-[(4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILES [?]:
Cc1cc(nc(n1)SCc2ccc(cc2)C(=O)OC)O
InChi [?]:
InChI=1/C14H14N2O3S/c1-9-7-12(17)16-14(15-9)20-8-10-3-5-11(6-4-10)13(18)19-2/h3-7H,8H2,1-2H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,19,11,15,12,14,3,9,2,10,13,4,16,6,7,5,20,17,18,8/E:(3,4)(5,6)/rA:20nCCCCNCNSCCCCCCCCOOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H14N2O3S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.34317
Area:499.324
Solvation:-3.13994
Coulombic:-48.679
Bond Count [?]
All:21
Single:14
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:290.339
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.58
LogP (Chemaxon):3.05

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue