Molecule

ID:67535

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
InChIKey
DOYOPBSXEIZLRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]cc1
Isomeric Smiles
[nH]1cc(cc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.64
LogD (pH = 5.5)
-1.21
Log P
0.71
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
3.57
Polar Surface Area
53.09
Polarizability
10.22
Molar Refractivity
28.07
LOG S
-0.58
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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