Molecule

ID:41552

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₄S
Molecular Mass
249.24258
Exact Mass
249.00957871
Charge
0
InChI
InChI=1S/C11H7NO4S/c13-11(14)10-5-4-9(17-10)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
InChIKey
GSBHPZWXHNZNTC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
s1c(ccc1c1cc(ccc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.3474324
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9898742
LogD (pH = 7.4)
-0.287988
Log P
3.1276257
Molar Refractivity
62.4491
Polarizability
24.184502
Polar Surface Area
83.12
Rotatable Bonds
3
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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