Molecule

ID:40893

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₇S
Molecular Mass
324.26612
Exact Mass
324.00522161
Charge
0
InChI
InChI=1S/C12H8N2O7S/c1-20-12(15)11-10(4-5-22-11)21-9-3-2-7(13(16)17)6-8(9)14(18)19/h2-6H,1H3
InChIKey
KBBPQAIKPVUPGG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1(cc(ccc1Oc1c(C(=O)OC)scc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.64703
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.2698598
LogD (pH = 7.4)
3.2698598
Log P
3.2698598
Molar Refractivity
75.8634
Polarizability
27.79896
Polar Surface Area
127.17
Rotatable Bonds
6
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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