Molecule

ID:74766

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₅
Molecular Mass
223.1424
Exact Mass
223.02292028
Charge
0
InChI
InChI=1S/C8H5N3O5/c12-7-2-4-1-5(10(13)14)3-6(11(15)16)8(4)9-7/h1,3H,2H2,(H,9,12)
InChIKey
OHIHEPCCFSIXCK-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1)c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc2c(c(c1)[N+](=O)[O-])NC(=O)C2)[O-]
Calculated Properties
JChem
Acid pKa
9.420833
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.95196676
LogD (pH = 7.4)
0.9479219
Log P
0.95201856
Molar Refractivity
52.2259
Polarizability
18.492117
Polar Surface Area
115.38
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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