Molecule

ID:68599

General Information
Structure
Molecular Formula
C₈H₉ClN₂
Molecular Mass
168.62346
Exact Mass
168.04542598
Charge
0
InChI
InChI=1S/C8H8N2.ClH/c9-5-7-1-2-8(6-10)4-3-7;/h1-4H,5,9H2;1H
InChIKey
QREZLLYPLRPULF-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)C#N.Cl
Isomeric Smiles
C(#N)c1ccc(cc1)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0230615
LogD (pH = 7.4)
-1.013218
Log P
0.95511043
Molar Refractivity
40.253
Polarizability
15.538655
Polar Surface Area
49.81
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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