Molecule

ID:55111

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H13NO2.ClH/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14;/h2-5,8H,6-7H2,1H3,(H,13,14);1H
InChIKey
HHQNQTXLGAOMIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(C)Cc2c1cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)N(C(C2)C)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.5271006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0000422
LogD (pH = 7.4)
-0.77126116
Log P
2.0157366
Molar Refractivity
54.2996
Polarizability
20.381447
Polar Surface Area
40.54
Rotatable Bonds
2
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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