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Chemical ID: 5512258
Chemical ID:
5512258
Name [?]:
N-(2,4-difluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILES [?]:
Cc1cc(=O)[nH]c(n1)SCC(=O)Nc2ccc(cc2F)F
InChi [?]:
InChI=1/C13H11F2N3O2S/c1-7-4-11(19)18-13(16-7)21-6-12(20)17-10-3-2-8(14)5-9(10)15/h2-5H,6H2,1H3,(H,17,20)(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,15,3,18,10,2,17,19,14,4,11,7,21,20,8,13,6,5,12,9/rA:21nCCCCONCNSCCONCCCCCCFF/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F2N3O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.65266 |
Area: | 485.772 |
Solvation: | -4.49163 |
Coulombic: | -52.2326 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.13 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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