Molecule

ID:12650

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂
Molecular Mass
308.80314
Exact Mass
308.1291556
Charge
0
InChI
InChI=1S/C16H20N2O2.ClH/c1-19-15-6-5-13(10-16(15)20-2)7-9-18-12-14-4-3-8-17-11-14;/h3-6,8,10-11,18H,7,9,12H2,1-2H3;1H
InChIKey
SJXFTAYECVJSNY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNCc2cccnc2)ccc1OC.Cl
Isomeric Smiles
c1c(c(cc(c1)CCNCc1cnccc1)OC)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1446172
LogD (pH = 7.4)
0.03771411
Log P
2.011714
Molar Refractivity
79.4431
Polarizability
31.034145
Polar Surface Area
43.38
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
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Molecule Details
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References
Bioactivity
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