Molecule

ID:5410

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Br₂O₆
Molecular Mass
444.02842
Exact Mass
441.86876198
Charge
0
InChI
InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-
InChIKey
BRPKBUNFOZFULQ-SGAXSIHGSA-N
Canonic Smiles
Oc1cc2O/C(=C\c3cc(Br)c(c(c3O)Br)O)/C(=O)c2c(c1)O
Isomeric Smiles
C\1(=C\c2c(c(c(c(c2)Br)O)Br)O)/C(=O)c2c(cc(cc2O1)O)O
Calculated Properties
JChem
Acid pKa
6.175007
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.0921226
LogD (pH = 7.4)
2.6654296
Log P
4.1755185
Molar Refractivity
90.2155
Polarizability
33.76026
Polar Surface Area
107.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.09
LOG S
-3.93
Solubility (Water)
5.27e-02 g/l
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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