Molecule

ID:52869

General Information
Structure
Molecular Formula
C₉H₉ClN₂
Molecular Mass
180.63416
Exact Mass
180.04542598
Charge
0
InChI
InChI=1S/C9H9ClN2/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3
InChIKey
WRGVPFAJPMIYOX-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(n1C)cccc2
Isomeric Smiles
c12c(n(c(n1)CCl)C)cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0504076
LogD (pH = 7.4)
2.14227
Log P
2.1435885
Molar Refractivity
49.0591
Polarizability
20.062357
Polar Surface Area
17.82
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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