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Chemical ID: 4720232
Chemical ID:
4720232
Name [?]:
2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILES [?]:
Cn1c(=O)cc(nc1SCc2c(cccc2Cl)F)C(F)(F)F
InChi [?]:
InChI=1/C13H9ClF4N2OS/c1-20-11(21)5-10(13(16,17)18)19-12(20)22-6-7-8(14)3-2-4-9(7)15/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,5,10,11,16,12,6,3,8,19,17,18,20,21,22,7,2,4,9/E:(16,17,18)/rA:22nCNCOCCNCSCCCCCCCClFCFFF/rB:s1;s2;d3;s3;d5;s6;s2d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s12;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9ClF4N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76801 |
Area: | 485.217 |
Solvation: | -3.36242 |
Coulombic: | -45.595 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 352.736 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.4 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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