Molecule
ID:70683
General Information
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c7-6-5-4(10-9-6)2-1-3-8-5/h1-3H,(H2,7,9)
InChIKey
ZNDOHNLYFBVMMM-UHFFFAOYSA-N
Canonic Smiles
Nc1noc2c1nccc2
Isomeric Smiles
c12c(cccn1)onc2N
Calculated Properties
JChem
Acid pKa
14.826261
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2903636
LogD (pH = 7.4)
0.29037836
Log P
0.29037857
Molar Refractivity
36.3127
Polarizability
14.075204
Polar Surface Area
64.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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