Molecule

ID:43813

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₄
Molecular Mass
216.23434
Exact Mass
216.111007
Charge
0
InChI
InChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)11-5-6-4-10-7(12)14-6/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)
InChIKey
KBBLJDDYBLDMOU-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCC1CNC(=O)O1
Isomeric Smiles
C1(=O)NCC(O1)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.092494
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.39603457
LogD (pH = 7.4)
0.3960338
Log P
0.39603457
Molar Refractivity
51.5102
Polarizability
20.51283
Polar Surface Area
76.66
Rotatable Bonds
4
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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