Molecule

ID:87421

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-11-5-8-7(6-12)3-2-4-9(8)10-11/h2-5,12H,6H2,1H3
InChIKey
GCNFPEFJWKQKAX-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1cn(n2)C
Isomeric Smiles
n1(cc2c(cccc2n1)CO)C
Calculated Properties
JChem
Acid pKa
15.066071
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0090662
LogD (pH = 7.4)
1.0090829
Log P
1.0090832
Molar Refractivity
57.8555
Polarizability
18.875729
Polar Surface Area
38.05
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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