Molecule

ID:37788

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₅
Molecular Mass
322.35628
Exact Mass
322.15287181
Charge
0
InChI
InChI=1S/C16H22N2O5/c1-4-23-16(22)12-9(2)13(17-10(12)3)14(19)18-7-5-6-11(8-18)15(20)21/h11,17H,4-8H2,1-3H3,(H,20,21)
InChIKey
YHOVAULAUBWDJA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)O
Isomeric Smiles
[nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9108617
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.021880096
LogD (pH = 7.4)
-1.6346456
Log P
1.5734092
Molar Refractivity
84.7588
Polarizability
31.613798
Polar Surface Area
99.7
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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