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Chemical ID: 4692135
Chemical ID:
4692135
Name [?]:
ethyl 5-cyano-2-phenyl-6-thioxo-1H-pyridine-3-carboxylate
SMILES [?]:
CCOC(=O)c1cc(c(=S)[nH]c1c2ccccc2)C#N
InChi [?]:
InChI=1/C15H12N2O2S/c1-2-19-15(18)12-8-11(9-16)14(20)17-13(12)10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,7,19,13,8,6,12,9,4,20,11,5,3,10/E:(4,5)(6,7)/rA:20nCCOCOCCCCSNCCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s9;d6s11;s12;s13;d14;s15;d16;d13s17;s8;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8171 |
Area: | 479.934 |
Solvation: | -2.18126 |
Coulombic: | -35.9786 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.334 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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