Molecule

ID:59949

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₅
Molecular Mass
232.23374
Exact Mass
232.10592162
Charge
0
InChI
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)
InChIKey
HWBAHOVOSOAFLE-UHFFFAOYSA-N
Canonic Smiles
O=C(CNC(=O)OC(C)(C)C)NCC(=O)O
Isomeric Smiles
C(=O)(NCC(=O)NCC(=O)O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.1925876
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.044914
LogD (pH = 7.4)
-4.2073994
Log P
-0.7606614
Molar Refractivity
53.6799
Polarizability
21.140646
Polar Surface Area
104.73
Rotatable Bonds
6
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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