Molecule

ID:107305

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₈S
Molecular Mass
355.28016
Exact Mass
355.01103526
Charge
0
InChI
InChI=1S/C12H9N3O8S/c16-11-4-1-7(5-12(11)24(21,22)23)13-9-3-2-8(14(17)18)6-10(9)15(19)20/h1-6,13,16H,(H,21,22,23)
InChIKey
CQTYKXPSTQLSOZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1S(=O)(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.8468766
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
1.7440829
LogD (pH = 7.4)
1.744073
Log P
4.1204815
Molar Refractivity
81.797
Polarizability
30.333632
Polar Surface Area
178.27
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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