Molecule

ID:30756

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-2-16-9-3-4-12-10(7-9)11-8-14-6-5-13(11)15-12/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKey
MQVSQAVRUZMEJP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c1CNCCc1[nH]2
Isomeric Smiles
c12c([nH]c3c1cc(cc3)OCC)CCNC2
Calculated Properties
JChem
Acid pKa
16.238247
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6011978
LogD (pH = 7.4)
-0.45210916
Log P
1.5606815
Molar Refractivity
64.9018
Polarizability
26.171215
Polar Surface Area
37.05
Rotatable Bonds
2
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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