Molecule

ID:79048

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₂O₂
Molecular Mass
128.12922
Exact Mass
128.05857751
Charge
0
InChI
InChI=1S/C5H6N2O.H2O/c1-4-2-3-5(8)7-6-4;/h2-3H,1H3,(H,7,8);1H2
InChIKey
DPIVSCHNBCFVEA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(=O)[nH]n1.O
Isomeric Smiles
n1c(ccc(=O)[nH]1)C.O
Calculated Properties
JChem
Acid pKa
10.736986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29707015
LogD (pH = 7.4)
-0.297077
Log P
-0.29689762
Molar Refractivity
30.4374
Polarizability
10.928121
Polar Surface Area
41.46
Rotatable Bonds
0
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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