Molecule

ID:127473

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₂O₄
Molecular Mass
174.1546
Exact Mass
174.06405681
Charge
0
InChI
InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)
InChIKey
NRXIKWMTVXPVEF-UHFFFAOYSA-N
Canonic Smiles
N/C=N/C(C(=O)O)CCC(=O)O
Isomeric Smiles
C(CC(=O)O)C(C(=O)O)/N=C/N
Calculated Properties
JChem
Acid pKa
2.3688073
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.0517883
LogD (pH = 7.4)
-5.7687774
Log P
-2.8326168
Molar Refractivity
38.4202
Polarizability
14.912626
Polar Surface Area
112.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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