Molecule

ID:87515

General Information
Structure
Molecular Formula
C₂₁H₂₀O₈
Molecular Mass
400.3787
Exact Mass
400.1158176
Charge
0
InChI
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17-,18-,19-/m0/s1
InChIKey
YVCVYCSAAZQOJI-TUCQFJRYSA-N
Canonic Smiles
COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
Isomeric Smiles
O[C@H]1c2cc3c(cc2[C@@H]([C@@H]2[C@@H]1COC2=O)c1cc(c(c(c1)OC)O)OC)OCO3
Calculated Properties
JChem
Acid pKa
9.330433
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.4768405
LogD (pH = 7.4)
1.4718733
Log P
1.4769042
Molar Refractivity
99.4227
Polarizability
39.10291
Polar Surface Area
103.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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