Molecule

ID:41769

General Information
Structure
Molecular Formula
C₈H₇NO₄S
Molecular Mass
213.21048
Exact Mass
213.00957871
Charge
0
InChI
InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
AMSJBNMFXXARTQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)SCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.9116945
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8342447
LogD (pH = 7.4)
-1.776085
Log P
1.7080965
Molar Refractivity
52.3738
Polarizability
19.541088
Polar Surface Area
83.12
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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