Molecule

ID:85305

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₇
Molecular Mass
334.2411
Exact Mass
334.05494868
Charge
0
InChI
InChI=1S/C7H7N.C6H3N3O7/c1-2-7-4-3-5-8-6-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6H,1H2;1-2,10H
InChIKey
UKJSCCDFYZBDQN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.C=Cc1cccnc1
Isomeric Smiles
[N+](=O)(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])[O-].n1cc(ccc1)C=C
Calculated Properties
JChem
Acid pKa
1.3459297
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.265402
LogD (pH = 7.4)
-0.26708618
Log P
1.4896331
Molar Refractivity
50.013
Polarizability
17.085136
Polar Surface Area
157.69
Rotatable Bonds
4
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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