Molecule

ID:78397

General Information
Structure
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c7-6-4-5-2-1-3-8-5/h1-4,7H
InChIKey
UYTMLDBQFLIQJA-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccco1
Isomeric Smiles
o1c(ccc1)/C=N/O
Calculated Properties
JChem
Acid pKa
7.3677206
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.749648
LogD (pH = 7.4)
0.439966
Log P
0.75547457
Molar Refractivity
28.8546
Polarizability
10.492178
Polar Surface Area
45.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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