Molecule

ID:14074

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃NO₇
Molecular Mass
329.34562
Exact Mass
329.14745208
Charge
0
InChI
InChI=1S/C13H21NO3.C2H2O4/c1-10(9-15-2)14-8-11-5-12(16-3)7-13(6-11)17-4;3-1(4)2(5)6/h5-7,10,14H,8-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKey
VMQCJOHRFVROPS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COCC(NCc1cc(OC)cc(c1)OC)C
Isomeric Smiles
c1(cc(cc(c1)OC)OC)CNC(COC)C.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4171607
LogD (pH = 7.4)
0.102966316
Log P
1.5858517
Molar Refractivity
67.6947
Polarizability
26.783886
Polar Surface Area
39.72
Rotatable Bonds
8
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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