Molecule

ID:83775

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₁BrO₈
Molecular Mass
553.35484
Exact Mass
552.04197963
Charge
0
InChI
InChI=1S/C27H21BrO8/c28-24-21(29)23(36-27(32)19-14-8-3-9-15-19)22(35-26(31)18-12-6-2-7-13-18)20(34-24)16-33-25(30)17-10-4-1-5-11-17/h1-15,20,22-24H,16H2/t20-,22-,23+,24-/m0/s1
InChIKey
UQVPLYNOGBTXPR-XGAJZPNHSA-N
Canonic Smiles
Br[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H]([C@@H](C1=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Isomeric Smiles
O([C@@H]1C(=O)[C@@H](Br)O[C@H]([C@@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.57909
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.258476
LogD (pH = 7.4)
6.258447
Log P
6.258476
Molar Refractivity
131.0703
Polarizability
51.137756
Polar Surface Area
105.2
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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