Molecule

ID:75845

General Information
Structure
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c12-8-7(11-13)9-5-3-1-2-4-6(5)10-8/h1-4,13H,(H,9,11)(H,10,12)
InChIKey
PQOJIECBMCIOPW-UHFFFAOYSA-N
Canonic Smiles
O/N=c/1\[nH]c2ccccc2[nH]c1=O
Isomeric Smiles
[nH]1/c(=N\O)/c(=O)[nH]c2ccccc12
Calculated Properties
JChem
Acid pKa
8.294344
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.64039236
LogD (pH = 7.4)
0.5891868
Log P
0.6410862
Molar Refractivity
48.7569
Polarizability
17.081621
Polar Surface Area
73.72
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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