Chemical ID: 4772179

CCOC(=O)c1cnc2ccc(c(c2c1O)C#N)F
Chemical ID:
4772179
Name [?]:
ethyl 5-cyano-6-fluoro-4-hydroxy-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2ccc(c(c2c1O)C#N)F
InChi [?]:
InChI=1/C13H9FN2O3/c1-2-19-13(18)8-6-16-10-4-3-9(14)7(5-15)11(10)12(8)17/h3-4,6H,2H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,17,7,13,6,12,9,14,15,4,19,18,8,16,5,3/rA:19nCCOCOCCNCCCCCCCOCNF/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s13;t17;s12;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H9FN2O3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:6.26271
Area:424.491
Solvation:-4.34955
Coulombic:-44.8885
Bond Count [?]
All:20
Single:13
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:260.221
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.95
LogP (Chemaxon):2.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue