Molecule

ID:89791

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₄N₂O₆
Molecular Mass
280.31806
Exact Mass
280.1634365
Charge
0
InChI
InChI=1S/C11H20N2O4.2H2O/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;;/h4-8H2,1-3H3,(H,14,15);2*1H2
InChIKey
DGAIWMBOPSWHBS-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CC(=O)O)OC(C)(C)C.O.O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CCN(CC(=O)O)CC1.O.O
Calculated Properties
JChem
Acid pKa
1.0374135
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2803698
LogD (pH = 7.4)
-2.500357
Log P
-2.2767432
Molar Refractivity
61.8232
Polarizability
24.284832
Polar Surface Area
70.08
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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