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Chemical ID: 4705778
Chemical ID:
4705778
Name [?]:
6-(3-methoxyphenyl)-2-thioxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILES [?]:
COc1cccc(c1)c2cc(c(c(=S)[nH]2)C#N)C(F)(F)F
InChi [?]:
InChI=1/C14H9F3N2OS/c1-20-9-4-2-3-8(5-9)12-6-11(14(15,16)17)10(7-18)13(21)19-12/h2-6H,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,8,10,16,7,3,12,11,9,13,18,19,20,21,17,15,2,14/E:(15,16,17)/rA:21nCOCCCCCCCCCCCSNCNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s12;d13;s9s13;s12;t16;s11;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9F3N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8708 |
Area: | 466.515 |
Solvation: | -3.79208 |
Coulombic: | -39.6261 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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