Molecule

ID:55422

General Information
Structure
Molecular Formula
C₁₆H₂₂ClN₃
Molecular Mass
291.81898
Exact Mass
291.1502254
Charge
0
InChI
InChI=1S/C16H21N3.ClH/c1-11-6-4-5-7-14(11)19-15-9-16(2,3)8-13(17)12(15)10-18-19;/h4-7,10,13H,8-9,17H2,1-3H3;1H
InChIKey
GINFOOVOHGEONY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1n1ncc2c1CC(C)(C)CC2N.Cl
Isomeric Smiles
C1C(Cc2c(C1N)cnn2c1ccccc1C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.07169409
LogD (pH = 7.4)
1.1515906
Log P
3.0382068
Molar Refractivity
79.1713
Polarizability
30.980898
Polar Surface Area
43.84
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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