Molecule

ID:76358

General Information
Structure
Molecular Formula
C₁₁H₈N₂O₂
Molecular Mass
200.19342
Exact Mass
200.05857751
Charge
0
InChI
InChI=1S/C11H8N2O2/c1-15-11(14)8-3-2-4-9-10(8)7(5-12)6-13-9/h2-4,6,13H,1H3
InChIKey
NMPYJMZQCATEKY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc2c1c(C#N)c[nH]2
Isomeric Smiles
[nH]1c2cccc(c2c(c1)C#N)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.050191
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9315809
LogD (pH = 7.4)
1.9315716
Log P
1.931581
Molar Refractivity
54.8914
Polarizability
21.79359
Polar Surface Area
65.88
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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