Molecule

ID:123977

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-10-9(13-11-6)7-3-2-4-8(12)5-7/h2-5,12H,1H3
InChIKey
LRNKLYYRAKUFNN-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)c1onc(n1)C
Isomeric Smiles
n1c(onc1C)c1cc(O)ccc1
Calculated Properties
JChem
Acid pKa
9.261479
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0774534
LogD (pH = 7.4)
2.0716202
Log P
2.0775287
Molar Refractivity
58.381
Polarizability
18.090904
Polar Surface Area
59.15
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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