Molecule

ID:32455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-7-9-5-10(16-4)8-13-6-9/h5-6,8H,7H2,1-4H3,(H,14,15)
InChIKey
KPVFFEIBBYVREZ-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
14.04042
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1786673
LogD (pH = 7.4)
1.2152755
Log P
1.215768
Molar Refractivity
63.7107
Polarizability
24.915367
Polar Surface Area
60.45
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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