Molecule

ID:51354

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO₄
Molecular Mass
323.77142
Exact Mass
323.09243574
Charge
0
InChI
InChI=1S/C16H17NO4.ClH/c1-19-12-8-13(16(18)20-2)15(14(17)9-12)21-10-11-6-4-3-5-7-11;/h3-9H,10,17H2,1-2H3;1H
InChIKey
DKPMOZMSPVJWFM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(c(c1)C(=O)OC)OCc1ccccc1.Cl
Isomeric Smiles
c1(c(c(cc(c1)OC)N)OCc1ccccc1)C(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
19.671848
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5563507
LogD (pH = 7.4)
2.55692
Log P
2.5569274
Molar Refractivity
80.3227
Polarizability
30.520382
Polar Surface Area
70.78
Rotatable Bonds
6
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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