Molecule

ID:102488

General Information
Structure
Molecular Formula
C₈H₁₆N₂O₃
Molecular Mass
188.22424
Exact Mass
188.11609238
Charge
0
InChI
InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
KGVHCTWYMPWEGN-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(CC)C)C(=O)O
Isomeric Smiles
CCC(C)C(NC(=O)CN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8896205
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.6197379
LogD (pH = 7.4)
-2.6786299
Log P
-2.6158175
Molar Refractivity
46.8974
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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