Molecule

ID:40109

General Information
Structure
Molecular Formula
C₁₀H₉BrN₂O₆
Molecular Mass
333.09226
Exact Mass
331.96439802
Charge
0
InChI
InChI=1S/C10H9BrN2O6/c1-18-8(14)10(11,9(15)19-2)7-4-3-6(5-12-7)13(16)17/h3-5H,1-2H3
InChIKey
JKRNFSHZEAJUOQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cn1)[N+](=O)[O-])(C(=O)OC)Br
Isomeric Smiles
c1(cnc(cc1)C(Br)(C(=O)OC)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.6941923
LogD (pH = 7.4)
1.6941926
Log P
1.6941926
Molar Refractivity
65.2718
Polarizability
25.271837
Polar Surface Area
111.31
Rotatable Bonds
6
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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