Molecule

ID:15601

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂
Molecular Mass
208.68732
Exact Mass
208.07672611
Charge
0
InChI
InChI=1S/C11H13ClN2/c1-7-10(12)4-3-8-5-9(6-13-2)14-11(7)8/h3-5,13-14H,6H2,1-2H3
InChIKey
XLDMQKBWFXQVEN-UHFFFAOYSA-N
Canonic Smiles
CNCc1cc2c([nH]1)c(C)c(cc2)Cl
Isomeric Smiles
[nH]1c(cc2c1c(c(cc2)Cl)C)CNC
Calculated Properties
JChem
Acid pKa
15.718717
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.48273003
LogD (pH = 7.4)
0.71421975
Log P
2.6678238
Molar Refractivity
60.116
Polarizability
24.392138
Polar Surface Area
27.82
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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