Molecule

ID:70608

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
InChIKey
YPRFCQAWSNWRLM-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1[N+](=O)[O-]
Isomeric Smiles
C(#N)Cc1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.94136
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6089256
LogD (pH = 7.4)
1.6088024
Log P
1.6089271
Molar Refractivity
42.6654
Polarizability
15.741575
Polar Surface Area
66.93
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