Molecule

ID:85362

General Information
Structure
Molecular Formula
C₁₂H₁₁ClN₂
Molecular Mass
218.68214
Exact Mass
218.06107604
Charge
0
InChI
InChI=1S/C12H11ClN2/c1-8-4-3-5-10(6-8)12-14-9(2)7-11(13)15-12/h3-7H,1-2H3
InChIKey
VRKDKRBNQBEDQV-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1nc(C)cc(n1)Cl
Isomeric Smiles
n1c(nc(cc1Cl)C)c1cccc(c1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9558692
LogD (pH = 7.4)
3.956181
Log P
3.9561849
Molar Refractivity
73.6322
Polarizability
24.276884
Polar Surface Area
25.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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