Molecule

ID:1230

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₃
Molecular Mass
190.15554
Exact Mass
190.03784206
Charge
0
InChI
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
InChIKey
RJIWZDNTCBHXAL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1cccn2)O
Isomeric Smiles
Oc1c2ncccc2c([N+](=O)[O-])cc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.15
LogD (pH = 5.5)
1.75
Log P
1.77
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
6.89
Polar Surface Area
76.26
Polarizability
17.25
Molar Refractivity
48.28
LOG S
-2.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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