Molecule

ID:38196

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂
Molecular Mass
220.69802
Exact Mass
220.07672611
Charge
0
InChI
InChI=1S/C12H13ClN2/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,8H2,1-2H3
InChIKey
RIMBRTNFUHAKOR-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccccc1n1nc(cc1C)C
Isomeric Smiles
c1cc(c(cc1)CCl)n1c(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9759326
LogD (pH = 7.4)
2.9772215
Log P
2.977238
Molar Refractivity
64.0278
Polarizability
24.584784
Polar Surface Area
17.82
Rotatable Bonds
2
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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