Molecule

ID:11450

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₄
Molecular Mass
172.13872
Exact Mass
172.04840675
Charge
0
InChI
InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChIKey
VWFWNXQAMGDPGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1NC(=O)NC1=O
Isomeric Smiles
N1C(=O)NC(C1=O)CCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.45
LogD (pH = 5.5)
-2.82
Log P
-1.23
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.92
Polar Surface Area
95.50
Polarizability
15.11
Molar Refractivity
36.33
LOG S
0.08
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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