Molecule

ID:55916

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1,3,5H,2,4,10H2,(H,11,12)
InChIKey
KSQKSHQUEREEKM-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2NC(=O)CCc2cc1
Isomeric Smiles
N1c2cc(N)ccc2CCC1=O
Calculated Properties
JChem
Acid pKa
13.81339
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6769689
LogD (pH = 7.4)
0.687556
Log P
0.6876929
Molar Refractivity
48.8863
Polarizability
17.45737
Polar Surface Area
55.12
Rotatable Bonds
0
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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