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Chemical ID: 6704879
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
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Experimental Annotations
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Descriptor Annotations
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