Molecule

ID:39666

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₅S
Molecular Mass
265.24198
Exact Mass
265.00449333
Charge
0
InChI
InChI=1S/C11H7NO5S/c13-11(14)10-9(5-6-18-10)17-8-4-2-1-3-7(8)12(15)16/h1-6H,(H,13,14)
InChIKey
FQWOAQAKZKIBTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1Oc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1(c(Oc2c(cccc2)[N+](=O)[O-])ccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.058123
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5302166
LogD (pH = 7.4)
-0.14080767
Log P
2.9839814
Molar Refractivity
63.7696
Polarizability
23.693548
Polar Surface Area
92.35
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
Molecule Details
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References
Bioactivity
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