Molecule

ID:28412

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-6,12H,1H3,(H,10,11)
InChIKey
XZHWEHOSQYNGOL-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c([nH]1)cccc2)O
Isomeric Smiles
n1c([nH]c2c1cccc2)C(O)C
Calculated Properties
JChem
Acid pKa
11.120302
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0713713
LogD (pH = 7.4)
1.1331588
Log P
1.1340849
Molar Refractivity
45.6053
Polarizability
18.958382
Polar Surface Area
48.91
Rotatable Bonds
1
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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