Molecule

ID:53577

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c9-8(11)7-5-3-1-2-4-6(5)12-10-7/h1-4H2,(H2,9,11)
InChIKey
VJCUMKTYSGYTGO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1noc2c1CCCC2
Isomeric Smiles
c1(noc2c1CCCC2)C(=O)N
Calculated Properties
JChem
Acid pKa
12.034151
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7906298
LogD (pH = 7.4)
0.7906387
Log P
0.7906297
Molar Refractivity
43.7201
Polarizability
15.720579
Polar Surface Area
69.12
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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