Molecule

ID:11399

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN
Molecular Mass
181.66198
Exact Mass
181.06582707
Charge
0
InChI
InChI=1S/C10H11N.ClH/c1-3-8-11-10-6-4-9(2)5-7-10;/h1,4-7,11H,8H2,2H3;1H
InChIKey
VYCWKCXTXUCJBI-UHFFFAOYSA-N
Canonic Smiles
C#CCNc1ccc(cc1)C.Cl
Isomeric Smiles
C(#C)CNc1ccc(cc1)C.Cl
Calculated Properties
JChem
Acid pKa
18.789814
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.184413
LogD (pH = 7.4)
2.187489
Log P
2.1875284
Molar Refractivity
48.8732
Polarizability
17.693142
Polar Surface Area
12.03
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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