Molecule

ID:30228

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c14-9-10-1-2-12(15)11(7-10)8-13-3-5-16-6-4-13;/h1-2,7,9,15H,3-6,8H2;1H
InChIKey
JCMQAKJJIXRNTC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)CN1CCOCC1)O.Cl
Isomeric Smiles
c1(CN2CCOCC2)c(ccc(c1)C=O)O.Cl
Calculated Properties
JChem
Acid pKa
5.8945103
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.21773343
LogD (pH = 7.4)
0.1557157
Log P
0.4828523
Molar Refractivity
62.2401
Polarizability
23.524803
Polar Surface Area
49.77
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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