Molecule

ID:15053

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₄
Molecular Mass
206.15494
Exact Mass
206.03275668
Charge
0
InChI
InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)
InChIKey
LHFOJSCXLFKDIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
[nH]1c(cc2cc(ccc12)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.5926075
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.312911
LogD (pH = 7.4)
-1.7559941
Log P
1.589576
Molar Refractivity
50.5987
Polarizability
19.777006
Polar Surface Area
96.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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