Molecule

ID:114238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂
Molecular Mass
218.68214
Exact Mass
218.06107604
Charge
0
InChI
InChI=1S/C12H11ClN2/c1-2-9-3-5-10(6-4-9)11-7-8-12(13)15-14-11/h3-8H,2H2,1H3
InChIKey
JEUQUSPCROHWTK-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1c1ccc(cc1)CC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.591088
LogD (pH = 7.4)
3.591091
Log P
3.591091
Molar Refractivity
64.0369
Polarizability
25.062532
Polar Surface Area
25.78
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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