Molecule

ID:16916

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H13NO2.ClH/c13-10(14)11(7-4-8-12-11)9-5-2-1-3-6-9;/h1-3,5-6,12H,4,7-8H2,(H,13,14);1H
InChIKey
OIZCYHJDEULXGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCN1)c1ccccc1.Cl
Isomeric Smiles
C1(c2ccccc2)(CCCN1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.8091986
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.76823634
LogD (pH = 7.4)
-0.7683433
Log P
-0.76819104
Molar Refractivity
52.6416
Polarizability
20.837173
Polar Surface Area
49.33
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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