Molecule

ID:14078

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₃
Molecular Mass
324.80254
Exact Mass
324.12407022
Charge
0
InChI
InChI=1S/C16H20N2O3.ClH/c1-19-14-8-13(9-15(20-2)16(14)21-3)11-18-10-12-4-6-17-7-5-12;/h4-9,18H,10-11H2,1-3H3;1H
InChIKey
ZDBPFMOQHLANIJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CNCc2ccncc2)cc(c1OC)OC.Cl
Isomeric Smiles
c1(c(c(cc(c1)CNCc1ccncc1)OC)OC)OC.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1916175
LogD (pH = 7.4)
0.5017293
Log P
1.5653815
Molar Refractivity
81.1513
Polarizability
31.780207
Polar Surface Area
52.61
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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