Molecule

ID:76608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₆
Molecular Mass
303.22706
Exact Mass
303.04913502
Charge
0
InChI
InChI=1S/C13H9N3O6/c17-12-4-2-1-3-10(12)14-13(18)9-6-5-8(15(19)20)7-11(9)16(21)22/h1-7,17H,(H,14,18)
InChIKey
HMQOJYMXOROBGH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Nc1ccccc1O
Isomeric Smiles
[N+](=O)(c1cc(ccc1C(=O)Nc1ccccc1O)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
7.503978
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.6372836
LogD (pH = 7.4)
2.3918478
Log P
2.6415336
Molar Refractivity
78.2218
Polarizability
27.447317
Polar Surface Area
140.97
Rotatable Bonds
4
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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