Molecule

ID:44799

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN
Molecular Mass
181.66198
Exact Mass
181.06582707
Charge
0
InChI
InChI=1S/C10H11N.ClH/c1-2-6-10(11)9-7-4-3-5-8-9;/h1,3-5,7-8,10H,6,11H2;1H
InChIKey
QUKYKRZXFRAGIV-UHFFFAOYSA-N
Canonic Smiles
NC(c1ccccc1)CC#C.Cl
Isomeric Smiles
C(#C)CC(c1ccccc1)N.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.3058989
LogD (pH = 7.4)
-0.318223
Log P
1.6755255
Molar Refractivity
46.5368
Polarizability
18.179129
Polar Surface Area
26.02
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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