Molecule

ID:92593

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃
Molecular Mass
237.72854
Exact Mass
237.10327521
Charge
0
InChI
InChI=1S/C12H15N3.ClH/c1-9-12(8-13)10(2)15(14-9)11-6-4-3-5-7-11;/h3-7H,8,13H2,1-2H3;1H
InChIKey
ZYLCDVJLEJQOQO-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)nn(c1C)c1ccccc1.Cl
Isomeric Smiles
n1c(c(c(n1c1ccccc1)C)CN)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4023261
LogD (pH = 7.4)
-0.12634574
Log P
1.5157642
Molar Refractivity
62.6343
Polarizability
24.334562
Polar Surface Area
43.84
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
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Molecule Details
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References
Bioactivity
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