Molecule

ID:44939

General Information
Structure
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-8-5-9-4-7-6(8)2-3-10-7/h2-5,10H,1H3
InChIKey
UPDSOLUKSUHRDC-UHFFFAOYSA-N
Canonic Smiles
COc1cncc2c1cc[nH]2
Isomeric Smiles
c1ncc2c(c1OC)cc[nH]2
Calculated Properties
JChem
Acid pKa
13.198526
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5000235
LogD (pH = 7.4)
0.69332665
Log P
0.6966641
Molar Refractivity
41.4508
Polarizability
17.183104
Polar Surface Area
37.91
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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