Molecule

ID:67488

General Information
Structure
Molecular Formula
C₇H₄BrNO₄
Molecular Mass
246.01496
Exact Mass
244.93236961
Charge
0
InChI
InChI=1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey
RVCTZJVBWNFYRU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Br)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)Br)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.4418392
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2920519
LogD (pH = 7.4)
-1.0523885
Log P
2.3395655
Molar Refractivity
47.2575
Polarizability
17.745106
Polar Surface Area
80.44
Rotatable Bonds
2
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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