Molecule

ID:79693

General Information
Structure
Molecular Formula
C₁₃H₇N₃O₆
Molecular Mass
301.21118
Exact Mass
301.03348496
Charge
0
InChI
InChI=1S/C13H7N3O6/c17-14(18)9-1-2-11-7(4-9)3-8-5-10(15(19)20)6-12(13(8)11)16(21)22/h1-2,4-6H,3H2
InChIKey
PDEJYRZFAJILSQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc2c1c1ccc(cc1C2)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1)[N+](=O)[O-])C2)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
13.034576
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.558972
LogD (pH = 7.4)
3.558971
Log P
3.558972
Molar Refractivity
76.8475
Polarizability
28.005764
Polar Surface Area
137.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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