Molecule

ID:130315

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey
KQPKPCNLIDLUMF-UHFFFAOYSA-N
Canonic Smiles
CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
Isomeric Smiles
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
Calculated Properties
JChem
LogD (pH = 7.4)
1.77
LogD (pH = 5.5)
2.03
Log P
2.03
Rotatable Bonds
5
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.48
Polar Surface Area
75.27
Polarizability
24.33
Molar Refractivity
62.65
LOG S
-3.29
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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