Molecule

ID:124203

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H17NO2.ClH/c1-13(9-5-8-12(14)15)10-11-6-3-2-4-7-11;/h2-4,6-7H,5,8-10H2,1H3,(H,14,15);1H
InChIKey
USXNNQCHMXNPFE-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccc1)CCCC(=O)O.Cl
Isomeric Smiles
C(=O)(O)CCCN(Cc1ccccc1)C.Cl
Calculated Properties
JChem
Acid pKa
4.4538903
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.84163564
LogD (pH = 7.4)
-0.8134645
Log P
-0.81269854
Molar Refractivity
60.1397
Polarizability
23.409903
Polar Surface Area
40.54
Rotatable Bonds
6
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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