Molecule

ID:45206

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c10-6-4-2-1-3-7-5(4)8-9-6/h1-3H,(H2,7,8,9,10)
InChIKey
RCCFHRZLFPMPNI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH][nH]c2c1cccn2
Isomeric Smiles
c12c(=O)[nH][nH]c1nccc2
Calculated Properties
JChem
Acid pKa
11.364294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.95837927
LogD (pH = 7.4)
0.97930723
Log P
0.9796285
Molar Refractivity
36.9156
Polarizability
12.723534
Polar Surface Area
54.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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