Molecule

ID:39212

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₅
Molecular Mass
320.3404
Exact Mass
320.13722175
Charge
0
InChI
InChI=1S/C16H20N2O5/c1-16(2,3)23-15(22)18-13(14(20)21)6-9-8-17-12-5-4-10(19)7-11(9)12/h4-5,7-8,13,17,19H,6H2,1-3H3,(H,18,22)(H,20,21)
InChIKey
JELADEDZLOFFTA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1cc(O)cc2)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.8775344
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.737516
LogD (pH = 7.4)
-0.8631426
Log P
2.3649092
Molar Refractivity
83.0567
Polarizability
33.29622
Polar Surface Area
111.65
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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