Molecule

ID:34239

General Information
Structure
Molecular Formula
C₁₈H₂₀N₂O
Molecular Mass
280.3642
Exact Mass
280.15756327
Charge
0
InChI
InChI=1S/C18H20N2O/c1-21-16-7-8-18-17(11-16)15(13-20-18)12-19-10-9-14-5-3-2-4-6-14/h2-8,11,13,19-20H,9-10,12H2,1H3
InChIKey
RPMBSELIDJQQMX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CNCCc1ccccc1)c[nH]2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)CNCCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.304533
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.26512015
LogD (pH = 7.4)
0.9417335
Log P
3.4858196
Molar Refractivity
86.2233
Polarizability
34.713715
Polar Surface Area
37.05
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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