Molecule

ID:45184

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₅
Molecular Mass
262.01436
Exact Mass
260.92728423
Charge
0
InChI
InChI=1S/C7H4BrNO5/c8-5-2-3(9(13)14)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)
InChIKey
GHJLCCLHTCSRCE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c(c(c1)C(=O)O)O
Isomeric Smiles
c1(c(c(cc([N+](=O)[O-])c1)Br)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.229865
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.3992941
LogD (pH = 7.4)
-1.1593647
Log P
2.686
Molar Refractivity
50.2426
Polarizability
18.476927
Polar Surface Area
103.35
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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