Molecule

ID:23140

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₄
Molecular Mass
336.77018
Exact Mass
336.08768471
Charge
0
InChI
InChI=1S/C16H17ClN2O4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,18H2,1-3H3,(H,19,20)
InChIKey
HRHYABUOBRPWLC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(c1cc(c(c(c1)OC)OC)OC)Nc1cc(c(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
12.449595
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.36703
LogD (pH = 7.4)
2.3672292
Log P
2.3672357
Molar Refractivity
90.4863
Polarizability
33.550552
Polar Surface Area
82.81
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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