Molecule

ID:116432

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-4,8,11H,5H2,(H2,10,12)
InChIKey
ATEDHUGCKSZDCP-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1Cc2c(N1)cccc2
Isomeric Smiles
N1C(C(=O)N)Cc2c1cccc2
Calculated Properties
JChem
Acid pKa
15.192352
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.36886817
LogD (pH = 7.4)
0.3689089
Log P
0.36890942
Molar Refractivity
47.2135
Polarizability
17.469135
Polar Surface Area
55.12
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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