Molecule

ID:70876

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-11-6-10-8-3-2-7(5-12)4-9(8)11/h2-4,6,12H,5H2,1H3
InChIKey
SNHZKRHWKTVKBR-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1cc(CO)cc2
Isomeric Smiles
C(O)c1ccc2c(n(cn2)C)c1
Calculated Properties
JChem
Acid pKa
14.864885
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.40802354
LogD (pH = 7.4)
0.70939744
Log P
0.7158303
Molar Refractivity
46.6811
Polarizability
18.871933
Polar Surface Area
38.05
Rotatable Bonds
1
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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