Molecule

ID:1280

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₃
Molecular Mass
184.19248
Exact Mass
184.08479225
Charge
0
InChI
InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKey
FTOAOBMCPZCFFF-UHFFFAOYSA-N
Canonic Smiles
CCC1(CC)C(=O)NC(=O)NC1=O
Isomeric Smiles
O=C1NC(=O)NC(=O)C1(CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
0.46
LogD (pH = 5.5)
0.71
Log P
0.72
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.48
Polar Surface Area
75.27
Polarizability
17.57
Molar Refractivity
44.25
LOG S
-1.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation