Molecule

ID:44585

General Information
Structure
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
InChIKey
QCPKTMACPAKCKW-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)[N+](=O)[O-])C#N
Isomeric Smiles
c1c(ccc(c1)C(C)C#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.617919
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1519134
LogD (pH = 7.4)
2.1519132
Log P
2.1519134
Molar Refractivity
48.2441
Polarizability
17.571272
Polar Surface Area
69.61
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
References
Bioactivity
Navigation