Molecule

ID:114250

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂
Molecular Mass
232.70872
Exact Mass
232.07672611
Charge
0
InChI
InChI=1S/C13H13ClN2/c1-9(2)10-3-5-11(6-4-10)12-7-8-13(14)16-15-12/h3-9H,1-2H3
InChIKey
XZWICBWWYBTHGK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1ccc(cc1)C(C)C
Isomeric Smiles
n1nc(ccc1c1ccc(cc1)C(C)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.878107
LogD (pH = 7.4)
3.8781102
Log P
3.8781102
Molar Refractivity
68.5855
Polarizability
26.90783
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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