Molecule

ID:44861

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)11(15)14-8-6-7-13-10(17-5)9(8)16-4/h6-7H,1-5H3,(H,13,14,15)
InChIKey
OUTSFDFEIXJCRA-UHFFFAOYSA-N
Canonic Smiles
COc1c(ccnc1OC)NC(=O)C(C)(C)C
Isomeric Smiles
c1cnc(c(c1NC(=O)C(C)(C)C)OC)OC
Calculated Properties
JChem
Acid pKa
11.770068
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.067357
LogD (pH = 7.4)
2.0718596
Log P
2.0719352
Molar Refractivity
65.7064
Polarizability
24.898123
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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