Molecule

ID:90277

General Information
Structure
MolImage
Molecular Formula
C₄H₅NO₂
Molecular Mass
99.088
Exact Mass
99.03202841
Charge
0
InChI
InChI=1S/C4H5NO2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2
InChIKey
BKHIXCNJVHVHAG-UHFFFAOYSA-N
Canonic Smiles
OCc1cocn1
Isomeric Smiles
n1cocc1CO
Calculated Properties
JChem
Acid pKa
13.678871
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7707412
LogD (pH = 7.4)
-0.7707409
Log P
-0.7707407
Molar Refractivity
23.0611
Polarizability
8.850698
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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