Molecule

ID:45211

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃O₄
Molecular Mass
314.09222
Exact Mass
312.96981775
Charge
0
InChI
InChI=1S/C10H8BrN3O4/c1-2-18-10(15)8-9(11)13-5-6(14(16)17)3-4-7(13)12-8/h3-5H,2H2,1H3
InChIKey
LFMWDQFGDBAUIL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc2n(c1Br)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1cc(cn2c1nc(c2Br)C(=O)OCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7145878
LogD (pH = 7.4)
1.7147746
Log P
1.714777
Molar Refractivity
67.0678
Polarizability
24.631384
Polar Surface Area
89.42
Rotatable Bonds
4
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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