Molecule

ID:40374

General Information
Structure
Molecular Formula
C₉H₆ClN₃O₃
Molecular Mass
239.61524
Exact Mass
239.00976875
Charge
0
InChI
InChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKey
RFQRLMXKFHKCIW-UHFFFAOYSA-N
Canonic Smiles
ClCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)c1oc(nn1)CCl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5798485
LogD (pH = 7.4)
1.5798485
Log P
1.5798485
Molar Refractivity
67.5996
Polarizability
21.387169
Polar Surface Area
82.06
Rotatable Bonds
3
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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