Molecule

ID:29679

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13;/h1-4H,5-9H2,(H,14,15);1H
InChIKey
BULPJAWRMYYWNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCc2c(C1)cccc2.Cl
Isomeric Smiles
Cl.C(=O)(O)CCN1Cc2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
3.7675827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0635704
LogD (pH = 7.4)
-1.0638541
Log P
-1.0592489
Molar Refractivity
58.6943
Polarizability
22.60168
Polar Surface Area
40.54
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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