Molecule

ID:14575

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-4,9H,5H2,(H,10,11)
InChIKey
HYTIPJFUWHYQON-UHFFFAOYSA-N
Canonic Smiles
O=C1CNc2c(N1)cccc2
Isomeric Smiles
c12c(NCC(=O)N1)cccc2
Calculated Properties
JChem
Acid pKa
13.252791
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.38497898
LogD (pH = 7.4)
0.38506168
Log P
0.38506332
Molar Refractivity
44.5557
Polarizability
15.620108
Polar Surface Area
41.13
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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