Molecule

ID:98258

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₃
Molecular Mass
170.1377832
Exact Mass
170.0379223
Charge
0
InChI
InChI=1S/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey
CUGWNEOTLGLGDG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)O)F
Isomeric Smiles
O=C(c1cc(c(cc1)F)O)OC
Calculated Properties
JChem
Acid pKa
8.085601
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8147428
LogD (pH = 7.4)
1.7351873
Log P
1.8158594
Molar Refractivity
40.2806
Polarizability
15.137194
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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