Molecule

ID:82216

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
InChIKey
BVPJPRYNQHAOPQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1cccc2)N
Isomeric Smiles
[N+](=O)(c1c2c(c(cc1)N)cccc2)[O-]
Calculated Properties
JChem
Acid pKa
18.903925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0737538
LogD (pH = 7.4)
2.0737805
Log P
2.0737808
Molar Refractivity
53.5291
Polarizability
20.833355
Polar Surface Area
69.16
Rotatable Bonds
1
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