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Chemical ID: 7089557
Chemical ID:
7089557
Name [?]:
5-(3-fluorophenyl)-3-methyl-5-oxo-pentanoic acid
SMILES [?]:
CC(CC(=O)c1cccc(c1)F)CC(=O)O
InChi [?]:
InChI=1/C12H13FO3/c1-8(6-12(15)16)5-11(14)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,3,13,11,2,6,10,4,14,12,5,15,16/E:(15,16)/rA:16cCCCCOCCCCCCFCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s2;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13FO3 |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.90509 |
Area: | 401.152 |
Solvation: | -4.1237 |
Coulombic: | -37.0295 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 224.228 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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