Molecule

ID:69677

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)
InChIKey
GGOZGYRTNQBSSA-UHFFFAOYSA-N
Canonic Smiles
Oc1ncccc1O
Isomeric Smiles
c1(c(cccn1)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.70
LogD (pH = 5.5)
0.74
Log P
0.74
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.38
Polar Surface Area
53.35
Polarizability
10.07
Molar Refractivity
28.18
LOG S
0.10
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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