Molecule

ID:132224

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅NO₈
Molecular Mass
467.4679
Exact Mass
467.15801677
Charge
0
InChI
InChI=1S/C25H25NO8/c1-13-10-20(28)32-18-11-16(8-9-17(13)18)31-25-21(26-14(2)27)22(29)23-19(33-25)12-30-24(34-23)15-6-4-3-5-7-15/h3-11,19,21-25,29H,12H2,1-2H3,(H,26,27)
InChIKey
BPLXEJLPANVWGR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC1C(OC2C(C1O)OC(OC2)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
Isomeric Smiles
Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C2C(O1)COC(O2)c1ccccc1)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.107022
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.3881645
LogD (pH = 7.4)
2.3881574
Log P
2.3881648
Molar Refractivity
117.9408
Polarizability
46.899075
Polar Surface Area
112.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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