Molecule

ID:39664

General Information
Structure
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)17-8-3-1-7(2-4-8)12(15)16/h1-6H,(H,13,14)
InChIKey
BOSTZGBMJSOKIC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)Oc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)Oc1ccc(cc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
4.059486
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5315211
LogD (pH = 7.4)
-0.13998125
Log P
2.9839814
Molar Refractivity
63.7696
Polarizability
23.69008
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
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Molecule Details
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References
Bioactivity
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