Molecule

ID:111395

General Information
Structure
MolImage
Molecular Formula
C₃₁H₂₅N₅O₈
Molecular Mass
595.5589
Exact Mass
595.17031279
Charge
0
InChI
InChI=1S/C31H25N5O8/c32-31-34-25-22(26(37)35-31)33-17-36(25)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H3,32,34,35,37)/t21-,23-,24-,27-/m1/s1
InChIKey
WZRBAVDJTYIQBI-VBHAUSMQSA-N
Canonic Smiles
Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.9818444
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
5.2952967
LogD (pH = 7.4)
5.201732
Log P
5.297292
Molar Refractivity
153.6537
Polarizability
58.945633
Polar Surface Area
173.43
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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