Molecule

ID:111658

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO
Molecular Mass
221.68278
Exact Mass
221.06074169
Charge
0
InChI
InChI=1S/C12H11NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2;1H
InChIKey
ONNZKJRJNUPXSG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc[n+](c1)Cc1ccccc1.[Cl-]
Isomeric Smiles
[Cl-].Oc1c[n+](Cc2ccccc2)ccc1
Calculated Properties
JChem
Acid pKa
7.4048376
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.7721367
LogD (pH = 7.4)
-2.055767
Log P
-1.7668872
Molar Refractivity
56.65
Polarizability
21.641495
Polar Surface Area
24.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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