Molecule

ID:74582

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₅O₃
Molecular Mass
233.18358
Exact Mass
233.05488911
Charge
0
InChI
InChI=1S/C9H7N5O3/c10-9-11-5-13(12-9)8(15)6-3-1-2-4-7(6)14(16)17/h1-5H,(H2,10,12)
InChIKey
LWEBVUNWOXSMMG-UHFFFAOYSA-N
Canonic Smiles
Nc1ncn(n1)C(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
n1(C(=O)c2ccccc2[N+](=O)[O-])nc(N)nc1
Calculated Properties
JChem
Acid pKa
14.46091
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.5547379
LogD (pH = 7.4)
0.5547379
Log P
0.554738
Molar Refractivity
60.8314
Polarizability
20.879911
Polar Surface Area
119.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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