Molecule
ID:58161
General Information
Molecular Formula
C₆H₅N₃O
Molecular Mass
135.1234
Exact Mass
135.0432618
Charge
0
InChI
InChI=1S/C6H5N3O/c7-4-9-6(8)5-2-1-3-10-5/h1-3H,(H2,8,9)
InChIKey
NWORGVPEQMZWGD-UHFFFAOYSA-N
Canonic Smiles
N#C/N=C(/c1ccco1)\N
Isomeric Smiles
c1(/C(=N/C#N)/N)ccco1
Calculated Properties
JChem
Acid pKa
18.831001
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15815288
LogD (pH = 7.4)
0.15815349
Log P
0.15815349
Molar Refractivity
35.5621
Polarizability
12.631425
Polar Surface Area
75.31
Rotatable Bonds
1
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
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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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