Molecule

ID:87086

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₅S
Molecular Mass
305.30584
Exact Mass
305.03579346
Charge
0
InChI
InChI=1S/C14H11NO5S/c16-14(17)6-4-10-3-5-13(12(8-10)15(18)19)21-9-11-2-1-7-20-11/h1-8H,9H2,(H,16,17)
InChIKey
JPQIVIGREVBIFV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])SCc1ccco1
Isomeric Smiles
[N+](=O)(c1cc(ccc1SCc1ccco1)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.2315488
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.98171675
LogD (pH = 7.4)
-0.21040303
Log P
3.229322
Molar Refractivity
80.3502
Polarizability
29.478773
Polar Surface Area
96.26
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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