Molecule

ID:32446

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-8-9(6-13-7-10(8)16-5)14-11(15)17-12(2,3)4/h6-7H,1-5H3,(H,14,15)
InChIKey
MLXHDVCEKKKMHN-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1C)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1C)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
12.2610445
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9203166
LogD (pH = 7.4)
2.0207896
Log P
2.0222847
Molar Refractivity
65.6977
Polarizability
24.832361
Polar Surface Area
60.45
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation