Molecule

ID:33103

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂
Molecular Mass
194.66074
Exact Mass
194.06107604
Charge
0
InChI
InChI=1S/C10H11ClN2/c1-6-3-4-8-10(7(6)2)13-9(5-11)12-8/h3-4H,5H2,1-2H3,(H,12,13)
InChIKey
HDTZCVJNZSQFOH-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c([nH]1)ccc(c2C)C
Isomeric Smiles
n1c2c([nH]c1CCl)ccc(c2C)C
Calculated Properties
JChem
Acid pKa
12.247764
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4822166
LogD (pH = 7.4)
2.9356027
Log P
2.9467554
Molar Refractivity
54.2448
Polarizability
21.828842
Polar Surface Area
28.68
Rotatable Bonds
1
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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