Molecule

ID:42562

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₃
Molecular Mass
232.66412
Exact Mass
232.06146997
Charge
0
InChI
InChI=1S/C9H12N2O3.ClH/c1-13-8-5-3-2-4-7(8)11-9(12)6-14-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
InChIKey
AWCLSDFQZCGERZ-UHFFFAOYSA-N
Canonic Smiles
NOCC(=O)Nc1ccccc1OC.Cl
Isomeric Smiles
N(C(=O)CON)c1c(OC)cccc1.Cl
Calculated Properties
JChem
Acid pKa
11.613171
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.38805196
LogD (pH = 7.4)
0.3920021
Log P
0.39207828
Molar Refractivity
53.1561
Polarizability
19.970852
Polar Surface Area
73.58
Rotatable Bonds
4
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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