Molecule

ID:54587

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₄
Molecular Mass
260.04154
Exact Mass
258.94801968
Charge
0
InChI
InChI=1S/C8H6BrNO4/c9-4-3-10-7-6(5(4)8(11)12)13-1-2-14-7/h3H,1-2H2,(H,11,12)
InChIKey
OSPQXIXPUIFUPE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Br)cnc2c1OCCO2
Isomeric Smiles
c1(cnc2c(c1C(=O)O)OCCO2)Br
Calculated Properties
JChem
Acid pKa
4.1822824
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.0459771
LogD (pH = 7.4)
-1.7559401
Log P
1.2894989
Molar Refractivity
50.051
Polarizability
19.287436
Polar Surface Area
68.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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