Molecule

ID:45458

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₂
Molecular Mass
208.25694
Exact Mass
208.12117776
Charge
0
InChI
InChI=1S/C11H16N2O2/c1-7(2)11(14)13-9-5-4-8(12)6-10(9)15-3/h4-7H,12H2,1-3H3,(H,13,14)
InChIKey
YVMMJJKIFNOYEE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)C(C)C
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)OC)C(C)C
Calculated Properties
JChem
Acid pKa
13.275319
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4607071
LogD (pH = 7.4)
1.4677895
Log P
1.4678811
Molar Refractivity
61.286
Polarizability
22.55084
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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