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Chemical ID: 6734725
Chemical ID:
6734725
Name [?]:
1-ethyl-6,7-difluoro-4-oxo-quinoline-3-carboxylate
SMILES [?]:
CCn1cc(c(=O)c2c1cc(c(c2)F)F)C(=O)[O-]
InChi [?]:
InChI=1/C12H9F2NO3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,13,10,4,8,5,12,11,9,6,16,14,15,3,7,17,18/E:(17,18)/rA:18nCCNCCCOCCCCCCFFCOO-/rB:s1;s2;s3;d4;s5;d6;s6;s3s8;d9;s10;d11;d8s12;s12;s11;s5;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8F2NO3- |
All Atoms: | 26 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.9804 |
Area: | 389.573 |
Solvation: | -44.7198 |
Coulombic: | -21.3414 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 252.194 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.89 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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