Molecule

ID:18295

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂
Molecular Mass
180.63416
Exact Mass
180.04542598
Charge
0
InChI
InChI=1S/C9H9ClN2/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,11,12)
InChIKey
FJBWNZYXAJCPKV-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c([nH]1)cccc2)Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)C(Cl)C
Calculated Properties
JChem
Acid pKa
11.396298
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.380286
LogD (pH = 7.4)
2.4870744
Log P
2.4886768
Molar Refractivity
48.6563
Polarizability
20.14522
Polar Surface Area
28.68
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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