Molecule

ID:134544

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
InChIKey
LWGUCIXHBVVATR-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)c2c([nH]1)cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)cc([nH]2)N
Calculated Properties
JChem
Acid pKa
12.534251
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4464034
LogD (pH = 7.4)
1.4481609
Log P
1.4487306
Molar Refractivity
57.9547
Polarizability
17.202578
Polar Surface Area
55.12
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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