Molecule

ID:82253

General Information
Structure
MolImage
Molecular Formula
C₈H₂₀N₂O₅
Molecular Mass
224.2548
Exact Mass
224.13722175
Charge
0
InChI
InChI=1S/2C4H9NO2.H2O/c2*1-5(2)3-4(6)7;/h2*3H2,1-2H3,(H,6,7);1H2
InChIKey
ZJOGLFDJGOVRKN-UHFFFAOYSA-N
Canonic Smiles
CN(CC(=O)O)C.CN(CC(=O)O)C.O
Isomeric Smiles
O=C(O)CN(C)C.O=C(O)CN(C)C.O
Calculated Properties
JChem
Acid pKa
1.8808128
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.060791
LogD (pH = 7.4)
-3.0625443
Log P
-3.0607824
Molar Refractivity
26.0727
Polarizability
10.177998
Polar Surface Area
40.54
Rotatable Bonds
4
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
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References
Bioactivity
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