Chemical ID: 7089557

CC(CC(=O)c1cccc(c1)F)CC(=O)O
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

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Descriptor Annotations

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