Molecule

ID:9686

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₂
Molecular Mass
168.1649632
Exact Mass
168.05865775
Charge
0
InChI
InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey
ZMKXWDPUXLPHCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)CCC(=O)O)F
Calculated Properties
JChem
Acid pKa
4.022789
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7106499
LogD (pH = 7.4)
-0.94758826
Log P
2.1982646
Molar Refractivity
42.183
Polarizability
16.07337
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation