Molecule

ID:64507

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-8-7(4-6)5-10-11-8/h2-5H,1H3,(H,10,11)
InChIKey
LPLOEZPPYOSNEW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)cn[nH]2
Isomeric Smiles
n1[nH]c2c(cc(C(=O)OC)cc2)c1
Calculated Properties
JChem
Acid pKa
11.121557
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2997757
LogD (pH = 7.4)
1.2997041
Log P
1.2997847
Molar Refractivity
48.0984
Polarizability
19.057438
Polar Surface Area
54.98
Rotatable Bonds
2
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