Molecule

ID:80495

General Information
Structure
Loading...
Molecular Formula
C₅H₆O₂
Molecular Mass
98.09994
Exact Mass
98.03677943
Charge
0
InChI
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChIKey
XPFVYQJUAUNWIW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccco1
Isomeric Smiles
o1c(ccc1)CO
Calculated Properties
JChem
Acid pKa
13.748643
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.2661427
LogD (pH = 7.4)
0.2661425
Log P
0.2661427
Molar Refractivity
25.2648
Polarizability
9.67314
Polar Surface Area
33.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...