Molecule

ID:69729

General Information
Structure
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2
InChIKey
IQXUIDYRTHQTET-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
Nc1c(cc(cc1)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.901364
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4305426
LogD (pH = 7.4)
1.4173397
Log P
1.4307387
Molar Refractivity
39.0598
Polarizability
14.029581
Polar Surface Area
89.39
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