Molecule

ID:54345

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂S₂
Molecular Mass
215.29256
Exact Mass
215.00747053
Charge
0
InChI
InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)/t5-,7?/m0/s1
InChIKey
ZUDFHYZUQCNUJF-DSEUIKHZSA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)c1cccs1
Isomeric Smiles
c1ccc(s1)C1N[C@H](C(=O)O)CS1
Calculated Properties
JChem
Acid pKa
3.0424988
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.38164046
LogD (pH = 7.4)
-1.1564792
Log P
-0.36103848
Molar Refractivity
52.1613
Polarizability
20.781773
Polar Surface Area
49.33
Rotatable Bonds
2
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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