Molecule

ID:27133

General Information
Structure
MolImage
Molecular Formula
C₇H₆Br₂N₂O₂
Molecular Mass
309.94274
Exact Mass
307.87960144
Charge
0
InChI
InChI=1S/C7H6Br2N2O2/c8-4-1-3(7(13)11-10)2-5(9)6(4)12/h1-2,12H,10H2,(H,11,13)
InChIKey
GXDMLROKVHNPFT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(Br)c(c(c1)Br)O
Isomeric Smiles
c1(c(cc(C(=O)NN)cc1Br)Br)O
Calculated Properties
JChem
Acid pKa
5.718081
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5569273
LogD (pH = 7.4)
0.21912435
Log P
1.7613504
Molar Refractivity
56.847
Polarizability
21.32512
Polar Surface Area
75.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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