Molecule

ID:196550

General Information
Structure
Molecular Formula
C₂₇H₂₀O₆
Molecular Mass
440.4441
Exact Mass
440.12598836
Charge
0
InChI
InChI=1S/C27H20O6/c1-16-26(17-6-4-3-5-7-17)27(29)22-11-9-20(14-24(22)32-16)31-15-18-12-25(28)33-23-13-19(30-2)8-10-21(18)23/h3-14H,15H2,1-2H3
InChIKey
MBNUDZBOVNEINV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)oc(=O)cc2COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
Isomeric Smiles
c1(c(=O)c2c(oc1C)cc(OCc1c3c(oc(=O)c1)cc(cc3)OC)cc2)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.5448585
LogD (pH = 7.4)
4.5448585
Log P
4.5448585
Molar Refractivity
123.8297
Polarizability
47.105118
Polar Surface Area
71.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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