Molecule

ID:22221

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₄
Molecular Mass
261.0296
Exact Mass
259.94326865
Charge
0
InChI
InChI=1S/C7H5BrN2O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3
InChIKey
UOGCLPDKGPPDHM-UHFFFAOYSA-N
Canonic Smiles
Brc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1(c(cc(cc1[N+](=O)[O-])Br)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1353881
LogD (pH = 7.4)
3.1353881
Log P
3.1353881
Molar Refractivity
51.363
Polarizability
19.05569
Polar Surface Area
86.28
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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