Molecule

ID:117231

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-6-3-1-5-2-4-7(12)11-8(5)10-6/h1-4H,(H3,9,10,11,12)
InChIKey
NSPQTGOJGZXAJM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(n1)[nH]c(=O)cc2
Isomeric Smiles
c12[nH]c(=O)ccc2ccc(n1)N
Calculated Properties
JChem
Acid pKa
12.030962
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.43733987
LogD (pH = 7.4)
0.73392004
Log P
0.73945904
Molar Refractivity
48.4497
Polarizability
16.406923
Polar Surface Area
68.01
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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