Molecule

ID:90504

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-5H,10H2,(H,11,12)
InChIKey
QDPTYTIUPLHNKB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(O)ccn2
Isomeric Smiles
n1c2c(c(cc1)O)cc(cc2)N
Calculated Properties
JChem
Acid pKa
12.134598
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.994568
LogD (pH = 7.4)
0.9983527
Log P
0.9984092
Molar Refractivity
46.6606
Polarizability
18.702301
Polar Surface Area
59.14
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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