Molecule

ID:113147

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃S₂
Molecular Mass
253.29748
Exact Mass
252.98673509
Charge
0
InChI
InChI=1S/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,13,14)
InChIKey
GYORTKHHBDTZHY-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC(=S)N1c1ccc(cc1)C(=O)O
Isomeric Smiles
N1(C(=S)SCC1=O)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.0643296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7034965
LogD (pH = 7.4)
-0.9696953
Log P
2.1513228
Molar Refractivity
65.461
Polarizability
25.208609
Polar Surface Area
57.61
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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