Molecule

ID:25152

General Information
Structure
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
InChIKey
IAJLTMBBAVVMQO-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CO
Calculated Properties
JChem
Acid pKa
11.192409
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4927507
LogD (pH = 7.4)
0.56425905
Log P
0.5653207
Molar Refractivity
41.1114
Polarizability
17.112597
Polar Surface Area
48.91
Rotatable Bonds
1
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
References
Bioactivity
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