Molecule

ID:131534

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₂N₂O₉
Molecular Mass
540.56168
Exact Mass
540.21078061
Charge
0
InChI
InChI=1S/C28H32N2O9/c1-14-9-22(37-4)19(12-20(14)36-3)30-27(35)18-10-16-7-5-6-8-17(16)11-21(18)38-28-24(29-15(2)32)26(34)25(33)23(13-31)39-28/h5-12,23-26,28,31,33-34H,13H2,1-4H3,(H,29,32)(H,30,35)/t23-,24-,25-,26-,28-/m1/s1
InChIKey
KNCCSKUQINPOFP-RDVFURSVSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc3ccccc3cc2C(=O)Nc2cc(OC)c(cc2OC)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
Isomeric Smiles
Cc1cc(c(cc1OC)NC(=O)c1cc2ccccc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OC
Calculated Properties
JChem
Acid pKa
10.505669
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
1.3930134
LogD (pH = 7.4)
1.3926948
Log P
1.3930176
Molar Refractivity
141.2359
Polarizability
55.72812
Polar Surface Area
155.81
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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