Molecule

ID:22332

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₂
Molecular Mass
208.25694
Exact Mass
208.12117776
Charge
0
InChI
InChI=1S/C11H16N2O2/c1-11(2,3)10(14)13-9-7-8(15-4)5-6-12-9/h5-7H,1-4H3,(H,12,13,14)
InChIKey
PLKXCRFGEHVAAP-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1)NC(=O)C(C)(C)C
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1cc(ccn1)OC
Calculated Properties
JChem
Acid pKa
11.872456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9546385
LogD (pH = 7.4)
2.2246299
Log P
2.2296064
Molar Refractivity
59.2432
Polarizability
22.357267
Polar Surface Area
51.22
Rotatable Bonds
3
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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