Molecule

ID:101371

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)11-5-3-4-10(8-11)9-13-6-1-2-7-13;/h3-5,8H,1-2,6-7,9H2,(H,14,15);1H
InChIKey
BORITTZEFSYNFT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)CN1CCCC1.Cl
Isomeric Smiles
C(=O)(c1cc(CN2CCCC2)ccc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.4757812
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7542255
LogD (pH = 7.4)
-0.7584213
Log P
-0.7521184
Molar Refractivity
59.3979
Polarizability
22.650192
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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