Molecule

ID:60276

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃
Molecular Mass
185.65398
Exact Mass
185.07197508
Charge
0
InChI
InChI=1S/C8H12ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12)
InChIKey
RCKMPTBYTKIOLY-UHFFFAOYSA-N
Canonic Smiles
Clc1nc([nH]n1)C1CCCCC1
Isomeric Smiles
n1c([nH]nc1Cl)C1CCCCC1
Calculated Properties
JChem
Acid pKa
8.79992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7358127
LogD (pH = 7.4)
2.7194927
Log P
2.7360275
Molar Refractivity
50.061
Polarizability
18.537586
Polar Surface Area
41.57
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
No Data Available
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Molecule Details
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References
Bioactivity
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