Molecule

ID:33833

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3
InChIKey
OLOYPLHXOYMVOF-UHFFFAOYSA-N
Canonic Smiles
N#CCn1nc(c(c1C)Cl)C
Isomeric Smiles
n1(nc(c(c1C)Cl)C)CC#N
Calculated Properties
JChem
Acid pKa
11.747795
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.87161803
LogD (pH = 7.4)
0.8719898
Log P
0.8720142
Molar Refractivity
54.5713
Polarizability
16.137943
Polar Surface Area
41.61
Rotatable Bonds
1
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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