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Chemical ID: 4772179
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
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Experimental Annotations
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Descriptor Annotations
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