Molecule

ID:90292

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₂
Molecular Mass
113.11458
Exact Mass
113.04767847
Charge
0
InChI
InChI=1S/C5H7NO2/c1-4-6-2-5(3-7)8-4/h2,7H,3H2,1H3
InChIKey
RLZPINFKUMSNAK-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(o1)CO
Isomeric Smiles
o1c(ncc1CO)C
Calculated Properties
JChem
Acid pKa
13.485229
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.80915743
LogD (pH = 7.4)
-0.8091472
Log P
-0.8091467
Molar Refractivity
27.9015
Polarizability
10.595042
Polar Surface Area
46.26
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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