Molecule

ID:34368

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₃
Molecular Mass
127.0981
Exact Mass
127.02694303
Charge
0
InChI
InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
InChIKey
VQBXUKGMJCPBMF-UHFFFAOYSA-N
Canonic Smiles
Cc1oncc1C(=O)O
Isomeric Smiles
o1c(c(cn1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9778595
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3358326
LogD (pH = 7.4)
-2.976706
Log P
0.19493544
Molar Refractivity
29.9059
Polarizability
10.595942
Polar Surface Area
63.33
Rotatable Bonds
1
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