Molecule

ID:39739

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
InChIKey
BPHCKZKXAHIRPD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C(=O)C)c(nc1O)C
Isomeric Smiles
c1(c(nc(c(c1)C#N)O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
8.527789
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5911785
LogD (pH = 7.4)
0.5608647
Log P
0.5915795
Molar Refractivity
46.9114
Polarizability
17.407036
Polar Surface Area
73.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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