Molecule

ID:70900

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-14-8-3-6-5(2-7(8)12)9(13)11-4-10-6/h2-4,12H,1H3,(H,10,11,13)
InChIKey
OKZIRNNFVQCDSA-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc[nH]c(=O)c2cc1O
Isomeric Smiles
n1c[nH]c(=O)c2cc(c(cc12)OC)O
Calculated Properties
JChem
Acid pKa
9.1146555
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.26186782
LogD (pH = 7.4)
0.25536188
Log P
0.26350522
Molar Refractivity
51.3435
Polarizability
18.179165
Polar Surface Area
70.92
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