Molecule

ID:34243

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-16-6-5-14-8-10-9-15-13-4-3-11(17-2)7-12(10)13/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKey
ITPPSPYMRPRVTM-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1c[nH]c2c1cc(OC)cc2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)CNCCOC
Calculated Properties
JChem
Acid pKa
16.304516
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7015586
LogD (pH = 7.4)
-0.42360824
Log P
1.4257098
Molar Refractivity
67.8992
Polarizability
27.64865
Polar Surface Area
46.28
Rotatable Bonds
6
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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