Molecule

ID:23146

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClN₂O₃
Molecular Mass
306.7442
Exact Mass
306.07712003
Charge
0
InChI
InChI=1S/C15H15ClN2O3/c1-20-13-4-2-3-5-14(13)21-9-15(19)18-10-6-7-11(16)12(17)8-10/h2-8H,9,17H2,1H3,(H,18,19)
InChIKey
SMQBKNRHVROXNC-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCC(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
c1(cc(NC(=O)COc2c(OC)cccc2)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
12.5387745
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3450446
LogD (pH = 7.4)
2.345301
Log P
2.345307
Molar Refractivity
82.8515
Polarizability
31.031818
Polar Surface Area
73.58
Rotatable Bonds
5
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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