Molecule

ID:50764

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂
Molecular Mass
180.63416
Exact Mass
180.04542598
Charge
0
InChI
InChI=1S/C9H9ClN2/c1-6(2)8-4-3-7(5-11)9(10)12-8/h3-4,6H,1-2H3
InChIKey
KZXQCYPAMGNZPE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1Cl)C(C)C
Isomeric Smiles
n1c(c(C#N)ccc1C(C)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8107836
LogD (pH = 7.4)
2.8107836
Log P
2.8107836
Molar Refractivity
49.2817
Polarizability
18.660158
Polar Surface Area
36.68
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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