Chemical ID: 6704879

c1cc(cc(c1)F)NC(=O)CSc2[nH]c(=O)cc([nH+]2)[O-]
Chemical ID:
6704879
Name [?]:
2-[(3-fluorophenyl)carbamoylmethylsulfanyl]-4-oxo-1,3-dihydropyrimidin-6-olate
SMILES [?]:
c1cc(cc(c1)F)NC(=O)CSc2[nH]c(=O)cc([nH+]2)[O-]
InChi [?]:
InChI=1/C12H10FN3O3S/c13-7-2-1-3-8(4-7)14-11(19)6-20-12-15-9(17)5-10(18)16-12/h1-5H,6H2,(H,14,19)(H2,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,6,2,4,17,11,5,3,15,18,9,13,7,8,14,19,16,20,10,12/E:(9,10)(15,16)(17,18)/rA:20nCCCCCCFNCOCSCNCOCCN+O-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;d15;s15;d17;d13s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H10FN3O3S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-9.97917
Area:476.12
Solvation:-21.8822
Coulombic:-83.7979
Bond Count [?]
All:21
Single:14
Double:7
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:295.291
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:0.97
LogP (Chemaxon):2.12

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