Molecule

ID:50553

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-13(2,3)12(17)15-11-10(7-5-9-16)6-4-8-14-11/h4,6,8,16H,9H2,1-3H3,(H,14,15,17)
InChIKey
UPGMOHGJJCWVEC-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cccnc1NC(=O)C(C)(C)C
Isomeric Smiles
c1cnc(c(c1)C#CCO)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.64777
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0913222
LogD (pH = 7.4)
2.0937176
Log P
2.093772
Molar Refractivity
65.2278
Polarizability
24.879066
Polar Surface Area
62.22
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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