Molecule

ID:67630

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂
Molecular Mass
154.59688
Exact Mass
154.02977591
Charge
0
InChI
InChI=1S/C7H6N2.ClH/c8-4-1-7-2-5-9-6-3-7;/h2-3,5-6H,1H2;1H
InChIKey
UBYQSEXKPQZPCN-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccncc1.Cl
Isomeric Smiles
C(#N)Cc1ccncc1.Cl
Calculated Properties
JChem
Acid pKa
13.2256365
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.340719
LogD (pH = 7.4)
0.4496338
Log P
0.45127055
Molar Refractivity
34.188
Polarizability
12.947794
Polar Surface Area
36.68
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
References
Bioactivity
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