Molecule

ID:24940

General Information
Structure
Molecular Formula
C₇H₈BrN₃O₄
Molecular Mass
278.06012
Exact Mass
276.96981775
Charge
0
InChI
InChI=1S/C7H8BrN3O4/c1-9-4(3-8)5(11(14)15)6(12)10(2)7(9)13/h3H2,1-2H3
InChIKey
GLFFGHBZVNCINL-UHFFFAOYSA-N
Canonic Smiles
BrCc1c([N+](=O)[O-])c(=O)n(c(=O)n1C)C
Isomeric Smiles
c1(c(=O)n(c(=O)n(c1CBr)C)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.04829924
LogD (pH = 7.4)
0.04829924
Log P
0.04829924
Molar Refractivity
55.4537
Polarizability
20.228998
Polar Surface Area
86.44
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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