Molecule

ID:61695

General Information
Structure
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13;/h3-6H,1-2,7-9H2,(H,14,15);1H
InChIKey
YVBBCFWJPVGECC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CN1CCCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(CN2CCCC2)cc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.5869784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.75630194
LogD (pH = 7.4)
-0.7551535
Log P
-0.75330716
Molar Refractivity
59.3979
Polarizability
22.65014
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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