Molecule

ID:69497

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
InChIKey
WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc[nH]1
Isomeric Smiles
[nH]1c(ccc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.71
LogD (pH = 5.5)
-1.25
Log P
0.63
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.62
Polar Surface Area
53.09
Polarizability
10.24
Molar Refractivity
27.95
LOG S
-0.90
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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