Molecule

ID:78916

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂
Molecular Mass
220.69802
Exact Mass
220.07672611
Charge
0
InChI
InChI=1S/C12H13ClN2/c1-3-9-10(4-2)15-12-7-8(13)5-6-11(12)14-9/h5-7H,3-4H2,1-2H3
InChIKey
ORQLDDMMFLBRPA-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2cc(Cl)ccc2nc1CC
Isomeric Smiles
n1c2c(nc(c1CC)CC)ccc(c2)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5669065
LogD (pH = 7.4)
3.5669348
Log P
3.566935
Molar Refractivity
60.692
Polarizability
25.137579
Polar Surface Area
25.78
Rotatable Bonds
2
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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