Molecule

ID:102489

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
DKEXFJVMVGETOO-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)O)CC(C)C
Isomeric Smiles
CC(C)CC(NC(=O)CN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.893318
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.6977277
LogD (pH = 7.4)
-2.756546
Log P
-2.693757
Molar Refractivity
46.9744
Polarizability
18.775614
Polar Surface Area
92.42
Rotatable Bonds
5
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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