Molecule

ID:90276

General Information
Structure
MolImage
Molecular Formula
C₄H₅NO₂
Molecular Mass
99.088
Exact Mass
99.03202841
Charge
0
InChI
InChI=1S/C4H5NO2/c6-3-4-5-1-2-7-4/h1-2,6H,3H2
InChIKey
IEHJKGRLVGZCMX-UHFFFAOYSA-N
Canonic Smiles
OCc1ncco1
Isomeric Smiles
o1ccnc1CO
Calculated Properties
JChem
Acid pKa
13.096901
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.77904665
LogD (pH = 7.4)
-0.779047
Log P
-0.7790461
Molar Refractivity
22.9103
Polarizability
8.85154
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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