Molecule

ID:133627

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₆ClNO₉
Molecular Mass
519.92824
Exact Mass
519.1296091
Charge
0
InChI
InChI=1S/C25H26ClNO9/c1-33-18-10-16(19(34-2)9-15(18)26)27-24(32)14-7-12-5-3-4-6-13(12)8-17(14)35-25-23(31)22(30)21(29)20(11-28)36-25/h3-10,20-23,25,28-31H,11H2,1-2H3,(H,27,32)
InChIKey
UJPWFVGXQNDAFV-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2cc3ccccc3cc2C(=O)Nc2cc(OC)c(cc2OC)Cl)C(C(C1O)O)O
Isomeric Smiles
COc1cc(c(cc1Cl)OC)NC(=O)c1cc2ccccc2cc1OC1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
9.959189
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
1.7716618
LogD (pH = 7.4)
1.7705387
Log P
1.7716761
Molar Refractivity
129.8982
Polarizability
51.62305
Polar Surface Area
146.94
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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