Molecule

ID:30477

General Information
Structure
Molecular Formula
C₆H₈N₂O₄
Molecular Mass
172.13872
Exact Mass
172.04840675
Charge
0
InChI
InChI=1S/C6H8N2O4/c9-4-2-1-3(5(10)11)7-6(12)8-4/h3H,1-2H2,(H,10,11)(H2,7,8,9,12)
InChIKey
NRTMXTDGNGLIJV-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)CCC(N1)C(=O)O
Isomeric Smiles
C1(=O)NC(=O)CCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.445292
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.2786577
LogD (pH = 7.4)
-4.6255975
Log P
-1.234607
Molar Refractivity
36.3304
Polarizability
14.265914
Polar Surface Area
95.5
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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