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Chemical ID: 4151605
Chemical ID:
4151605
Name [?]:
2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-3H-pyrimidin-4-one
SMILES [?]:
Cc1cc(=O)[nH]c(n1)SCc2ccc(cc2)F
InChi [?]:
InChI=1/C12H11FN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,16,13,15,3,10,2,11,14,4,7,17,8,6,5,9/E:(2,3)(4,5)/rA:17nCCCCONCNSCCCCCCCF/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11FN2OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.93653 |
Area: | 428.416 |
Solvation: | -2.77388 |
Coulombic: | -30.768 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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