Molecule

ID:68507

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₄
Molecular Mass
172.13872
Exact Mass
172.04840675
Charge
0
InChI
InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1
InChIKey
GWHDGNNXTNENIF-VKHMYHEASA-N
Canonic Smiles
CN1C(=O)C[C@H](NC1=O)C(=O)O
Isomeric Smiles
C1(=O)N[C@@H](CC(=O)N1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.438726
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.35009
LogD (pH = 7.4)
-4.692389
Log P
-1.299592
Molar Refractivity
36.4721
Polarizability
14.265914
Polar Surface Area
86.71
Rotatable Bonds
1
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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