Molecule

ID:63139

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂O₄
Molecular Mass
247.00302
Exact Mass
245.92761859
Charge
0
InChI
InChI=1S/C6H3BrN2O4/c7-3-1-4(9(12)13)5(6(10)11)8-2-3/h1-2H,(H,10,11)
InChIKey
NLHXGZDQNSRWHH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)cnc1C(=O)O
Isomeric Smiles
c1c(Br)cnc(c1[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.2622457
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.71155554
LogD (pH = 7.4)
-1.9262247
Log P
1.5077435
Molar Refractivity
45.7328
Polarizability
17.00547
Polar Surface Area
96.01
Rotatable Bonds
2
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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