Molecule

ID:114001

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6-5-8-7(11-9(6)12)3-2-4-10-8/h2-5H,1H3,(H,11,12)
InChIKey
GVYRVQWUSVXCQM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2ncccc2nc1O
Isomeric Smiles
n1c(c(cc2c1cccn2)C)O
Calculated Properties
JChem
Acid pKa
11.821446
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.101777
LogD (pH = 7.4)
2.1033554
Log P
2.103392
Molar Refractivity
44.786
Polarizability
18.42887
Polar Surface Area
46.01
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
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Molecule Details
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References
Bioactivity
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