Molecule

ID:86807

General Information
Structure
MolImage
Molecular Formula
C₄H₅NO₂
Molecular Mass
99.088
Exact Mass
99.03202841
Charge
0
InChI
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
InChIKey
KGVPNLBXJKTABS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]o1
Isomeric Smiles
[nH]1c(=O)cc(o1)C
Calculated Properties
JChem
Acid pKa
6.627692
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.18471974
LogD (pH = 7.4)
-0.77323353
Log P
-0.15717813
Molar Refractivity
24.896
Polarizability
9.095683
Polar Surface Area
38.33
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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