Molecule

ID:65677

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-5-7-2-1-6-3-4-9-8(6)10-7/h1-4,11H,5H2,(H,9,10)
InChIKey
WZWXRUHUQUXICZ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(n1)[nH]cc2
Isomeric Smiles
c1c(nc2c(c1)cc[nH]2)CO
Calculated Properties
JChem
Acid pKa
14.284257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5161234
LogD (pH = 7.4)
0.53566426
Log P
0.53591955
Molar Refractivity
41.2339
Polarizability
16.429684
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
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