Molecule

ID:129324

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O
Molecular Mass
228.28964
Exact Mass
228.12626314
Charge
0
InChI
InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3
InChIKey
KRVMLPUDAOWOGN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
Isomeric Smiles
c1cc(OC)cc2c1[nH]cc2C1=CCNCC1
Calculated Properties
JChem
Acid pKa
16.485268
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2740037
LogD (pH = 7.4)
-0.23324917
Log P
1.9084628
Molar Refractivity
69.7247
Polarizability
27.950434
Polar Surface Area
37.05
Rotatable Bonds
2
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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