Molecule

ID:104618

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₄
Molecular Mass
218.25022
Exact Mass
218.12665707
Charge
0
InChI
InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKey
NFDYGNFETJVMSE-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)O)CC(C)C)N
Isomeric Smiles
CC(C)CC(NC(=O)C(N)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7711177
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.1725278
LogD (pH = 7.4)
-3.288003
Log P
-3.1719136
Molar Refractivity
53.012
Polarizability
21.276367
Polar Surface Area
112.65
Rotatable Bonds
6
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
References
Bioactivity
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