ChemDB: Chemical Search
Download
Chemical ID: 4256185
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.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|