Molecule

ID:135632

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
Isomeric Smiles
C(c1c[nH]c2c1cc(cc2)OC)CNC(=O)C
Calculated Properties
JChem
Acid pKa
15.795497
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1476126
LogD (pH = 7.4)
1.1476128
Log P
1.1476128
Molar Refractivity
66.2799
Polarizability
26.626333
Polar Surface Area
54.12
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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