Molecule

ID:58615

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₄
Molecular Mass
246.01496
Exact Mass
244.93236961
Charge
0
InChI
InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H
InChIKey
YEYPSUQQZNDKDE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cc(c1O)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1C=O)O)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
5.252933
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3074117
LogD (pH = 7.4)
0.99731106
Log P
2.7409196
Molar Refractivity
48.5662
Polarizability
17.891912
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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