Molecule

ID:13668

General Information
Structure
MolImage
Molecular Formula
C₅H₅NO₂
Molecular Mass
111.0987
Exact Mass
111.03202841
Charge
0
InChI
InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
InChIKey
ZEZJPIDPVXJEME-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc(c1)O
Isomeric Smiles
c1c(nccc1O)O
Calculated Properties
JChem
Acid pKa
6.5366807
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7054158
LogD (pH = 7.4)
-0.12224125
Log P
0.74290025
Molar Refractivity
28.1764
Polarizability
10.6748905
Polar Surface Area
53.35
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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