Molecule

ID:113453

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S₂
Molecular Mass
225.28738
Exact Mass
224.99182047
Charge
0
InChI
InChI=1S/C9H7NO2S2/c11-7-3-1-6(2-4-7)10-8(12)5-14-9(10)13/h1-4,11H,5H2
InChIKey
YUUFJQSSWHKSBR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)N1C(=S)SCC1=O
Isomeric Smiles
N1(C(=S)SCC1=O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.132695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.190074
LogD (pH = 7.4)
2.1822605
Log P
2.1901746
Molar Refractivity
60.1857
Polarizability
23.465397
Polar Surface Area
40.54
Rotatable Bonds
1
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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