Molecule

ID:16887

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4,9H2,(H,10,11)
InChIKey
JPUYXUBUJJDJNL-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(cc2)N
Isomeric Smiles
c12c(CC(=O)N1)cc(cc2)N
Calculated Properties
JChem
Acid pKa
12.558388
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.23383144
LogD (pH = 7.4)
0.24300297
Log P
0.24312423
Molar Refractivity
44.2853
Polarizability
15.616077
Polar Surface Area
55.12
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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