Molecule

ID:60046

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₅
Molecular Mass
320.3404
Exact Mass
320.13722175
Charge
0
InChI
InChI=1S/C16H20N2O5/c19-15(3-4-16(20)21)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)23-11-22-13/h1-2,9H,3-8,10-11H2,(H,20,21)
InChIKey
HEXADDRAWPRQIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
Isomeric Smiles
N1(C(=O)CCC(=O)O)CCN(Cc2cc3c(OCO3)cc2)CC1
Calculated Properties
JChem
Acid pKa
4.116782
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.7003653
LogD (pH = 7.4)
-2.6126235
Log P
-1.6920274
Molar Refractivity
81.5822
Polarizability
31.952648
Polar Surface Area
79.31
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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