Molecule

ID:69808

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H
InChIKey
JVHZMYAXZUIZKS-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc[n+]1[O-]
Isomeric Smiles
c1(cccc[n+]1[O-])O
Calculated Properties
JChem
Acid pKa
5.6764402
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.41503796
LogD (pH = 7.4)
-1.5378951
Log P
-0.2012709
Molar Refractivity
28.4476
Polarizability
10.541847
Polar Surface Area
47.17
Rotatable Bonds
0
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