Molecule

ID:42237

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)7-2-3-8-10-4-5-11(8)6-7/h2-6H,1H3
InChIKey
BTDBMFODXFTFIL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2n(c1)ccn2
Isomeric Smiles
c1(cn2c(ncc2)cc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.24247272
LogD (pH = 7.4)
0.74728
Log P
0.7630264
Molar Refractivity
47.9617
Polarizability
17.729237
Polar Surface Area
43.6
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