Molecule

ID:69229

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₅
Molecular Mass
311.33364
Exact Mass
311.14812079
Charge
0
InChI
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
InChIKey
WNGSUWLDMZFYNZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=N)N
Isomeric Smiles
C(=O)(c1cc(c(c(c1)OC)O)OC)OCCCCNC(=N)N
Calculated Properties
JChem
Acid pKa
8.420822
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.5324036
LogD (pH = 7.4)
-0.4230051
Log P
0.5960716
Molar Refractivity
91.165
Polarizability
30.845528
Polar Surface Area
126.89
Rotatable Bonds
9
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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