Molecule

ID:45488

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-16-11-7-9(13)5-6-10(11)14-12(15)8-3-2-4-8/h5-8H,2-4,13H2,1H3,(H,14,15)
InChIKey
NCZAZMNYJBDQSB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)C1CCC1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)OC)C1CCC1
Calculated Properties
JChem
Acid pKa
13.254339
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4419127
LogD (pH = 7.4)
1.4486369
Log P
1.4487238
Molar Refractivity
64.0848
Polarizability
23.665405
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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