Molecule

ID:8501

General Information
Structure
Molecular Formula
C₉H₇FO₂
Molecular Mass
166.1490832
Exact Mass
166.04300768
Charge
0
InChI
InChI=1S/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey
IOUDZAFBPDDAMK-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1F
Isomeric Smiles
Fc1c(cccc1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.8551614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6298484
LogD (pH = 7.4)
-0.95739067
Log P
2.278788
Molar Refractivity
43.2763
Polarizability
15.894005
Polar Surface Area
37.3
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
No Data Available
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Molecule Details
References
Bioactivity
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