Molecule

ID:132008

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₇
Molecular Mass
403.4257
Exact Mass
403.16310215
Charge
0
InChI
InChI=1S/C21H25NO7/c23-11-16-18(24)19(25)17(20(29-16)27-12-14-7-3-1-4-8-14)22-21(26)28-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13H2,(H,22,26)
InChIKey
AQXIHSHRFIPBLK-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OCc2ccccc2)C(C(C1O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC1C(C(C(C(O1)CO)O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.75087
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.4907894
LogD (pH = 7.4)
1.4907876
Log P
1.4907894
Molar Refractivity
102.6247
Polarizability
40.964558
Polar Surface Area
117.48
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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