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Chemical ID: 7089391
Chemical ID:
7089391
Name [?]:
methyl 2-(4-fluorobenzoyl)-3-oxo-butanoate
SMILES [?]:
CC(=O)C(C(=O)c1ccc(cc1)F)C(=O)OC
InChi [?]:
InChI=1/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,8,12,9,11,2,7,10,4,5,14,13,3,6,15,16/E:(3,4)(5,6)/rA:17cCCOCCOCCCCCCFCOOC/rB:s1;d2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s4;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11FO4 |
All Atoms: | 28 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.71484 |
Area: | 401.45 |
Solvation: | -6.3214 |
Coulombic: | -32.9564 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 238.212 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.89 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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