Molecule

ID:11400

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN
Molecular Mass
181.66198
Exact Mass
181.06582707
Charge
0
InChI
InChI=1S/C10H11N.ClH/c1-2-3-9-11-10-7-5-4-6-8-10;/h4-8,11H,9H2,1H3;1H
InChIKey
MCMWIUYBLVPFRZ-UHFFFAOYSA-N
Canonic Smiles
CC#CCNc1ccccc1.Cl
Isomeric Smiles
C(#CC)CNc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
18.09104
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5094068
LogD (pH = 7.4)
2.5105228
Log P
2.5105371
Molar Refractivity
49.3328
Polarizability
17.775171
Polar Surface Area
12.03
Rotatable Bonds
3
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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