Molecule

ID:71799

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃
Molecular Mass
183.6381
Exact Mass
183.05632502
Charge
0
InChI
InChI=1S/C8H10ClN3/c1-6-3-7(2)12(11-6)5-8(9)4-10/h3,8H,5H2,1-2H3
InChIKey
ALOSDIDUWYABEX-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CC(C#N)Cl)C
Isomeric Smiles
n1(c(cc(n1)C)C)CC(C#N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1415144
LogD (pH = 7.4)
1.144379
Log P
1.1444156
Molar Refractivity
58.8551
Polarizability
17.894817
Polar Surface Area
41.61
Rotatable Bonds
2
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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