Molecule

ID:78074

General Information
Structure
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-4-6-2-1-3-7-8(6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
InChIKey
VTZPQNFDQVNJAD-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1nc[nH]2
Isomeric Smiles
[nH]1c2cccc(c2nc1)CO
Calculated Properties
JChem
Polar Surface Area
48.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
12.119618
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.25176948
LogD (pH = 7.4)
0.48771247
Log P
0.49215424
Molar Refractivity
41.7844
Polarizability
17.11067
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation