Molecule

ID:13158

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₃
Molecular Mass
142.11274
Exact Mass
142.03784206
Charge
0
InChI
InChI=1S/C5H6N2O3/c8-4-2-1-3(5(9)10)6-7-4/h1-2H2,(H,7,8)(H,9,10)
InChIKey
VUADWGRLHPTYPI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(=NN1)C(=O)O
Isomeric Smiles
N1N=C(CCC1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.842426
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0665028
LogD (pH = 7.4)
-3.953287
Log P
-0.46270543
Molar Refractivity
31.1623
Polarizability
11.872022
Polar Surface Area
78.76
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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