Molecule

ID:72935

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀O₉
Molecular Mass
416.3781
Exact Mass
416.11073222
Charge
0
InChI
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21?/m1/s1
InChIKey
KYQZWONCHDNPDP-MKJMBMEGSA-N
Canonic Smiles
OC[C@H]1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1c(cc2c(c1)c(=O)c(co2)c1ccc(cc1)O)OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Calculated Properties
JChem
Acid pKa
8.962957
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
0.46222103
LogD (pH = 7.4)
0.45072386
Log P
0.46236962
Molar Refractivity
101.8464
Polarizability
40.17439
Polar Surface Area
145.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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