Molecule

ID:67053

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O
Molecular Mass
159.1448
Exact Mass
159.0432618
Charge
0
InChI
InChI=1S/C8H5N3O/c9-4-5-1-2-6-7(3-5)12-11-8(6)10/h1-3H,(H2,10,11)
InChIKey
OCJIURFDSUKEMM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)onc2N
Isomeric Smiles
o1nc(c2ccc(cc12)C#N)N
Calculated Properties
JChem
Acid pKa
16.663452
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9782878
LogD (pH = 7.4)
0.97829676
Log P
0.9782969
Molar Refractivity
44.5632
Polarizability
16.793365
Polar Surface Area
75.84
Rotatable Bonds
0
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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