Molecule

ID:39996

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃S₂
Molecular Mass
217.26538
Exact Mass
216.98673509
Charge
0
InChI
InChI=1S/C7H7NO3S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H2,8,9)(H,10,11)
InChIKey
NZKRWGPDXLOBQD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CSc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)SCC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2699907
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6796608
LogD (pH = 7.4)
-2.9006517
Log P
0.53163403
Molar Refractivity
51.0174
Polarizability
19.428802
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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