Molecule

ID:67471

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₄
Molecular Mass
246.01496
Exact Mass
244.93236961
Charge
0
InChI
InChI=1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
WTDJEGSXLFHZPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Br)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(c(ccc1)[N+](=O)[O-])Br)O
Calculated Properties
JChem
Acid pKa
2.6372614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.43904462
LogD (pH = 7.4)
-1.1652423
Log P
2.3395655
Molar Refractivity
47.2575
Polarizability
17.747948
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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