Molecule

ID:13239

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O
Molecular Mass
228.28964
Exact Mass
228.12626314
Charge
0
InChI
InChI=1S/C14H16N2O/c1-17-14-4-2-12(3-5-14)10-16-11-13-6-8-15-9-7-13/h2-9,16H,10-11H2,1H3
InChIKey
KBNFRPONBFIITM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCc1ccncc1
Isomeric Smiles
c1c(ccc(c1)CNCc1ccncc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0384128
LogD (pH = 7.4)
0.56686777
Log P
1.8807241
Molar Refractivity
68.2249
Polarizability
26.764853
Polar Surface Area
34.15
Rotatable Bonds
5
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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