Molecule

ID:1608

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Br₂O₄
Molecular Mass
426.0562
Exact Mass
423.8945828
Charge
0
InChI
InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3
InChIKey
GKDYOXMZSXVKPP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)c(c(c1)Br)O)C
Isomeric Smiles
Brc1cc(c2oc3c(c(=O)c2C)cc(cc3)O)cc(Br)c1O
Calculated Properties
JChem
Acid pKa
6.0067916
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1766744
LogD (pH = 7.4)
2.9546757
Log P
4.29331
Molar Refractivity
90.5357
Polarizability
34.128586
Polar Surface Area
66.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.9
LOG S
-4.34
Solubility (Water)
1.96e-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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