Molecule

ID:103618

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₀Br₂O₅
Molecular Mass
490.0984
Exact Mass
487.88949742
Charge
0
InChI
InChI=1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
InChIKey
ZDTNHRWWURISAA-UHFFFAOYSA-N
Canonic Smiles
O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1Br)O)Br)O
Isomeric Smiles
Oc1c(Br)c2c(cc1)C1(OC(=O)c3c1cccc3)c1c(O2)c(Br)c(O)cc1
Calculated Properties
JChem
Acid pKa
7.3556633
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.4118576
LogD (pH = 7.4)
5.038624
Log P
5.417848
Molar Refractivity
106.4657
Polarizability
40.20727
Polar Surface Area
75.99
Rotatable Bonds
0
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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