Molecule

ID:126419

General Information
Structure
MolImage
Molecular Formula
C₂₉H₁₉NO₁₁
Molecular Mass
557.46126
Exact Mass
557.09581043
Charge
0
InChI
InChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3
InChIKey
JGPOSNWWINVNFV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)ON2C(=O)CCC2=O)ccc(c1)OC(=O)C
Isomeric Smiles
O=C1c2c(cc(C(=O)ON3C(=O)CCC3=O)cc2)C2(O1)c1c(cc(OC(=O)C)cc1)Oc1cc(OC(=O)C)ccc21
Calculated Properties
JChem
Acid pKa
17.697289
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.9291637
LogD (pH = 7.4)
2.9291637
Log P
2.9291637
Molar Refractivity
137.3331
Polarizability
52.73823
Polar Surface Area
151.81
Rotatable Bonds
7
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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