Molecule

ID:58293

General Information
Structure
Molecular Formula
C₁₀H₇NO₂S
Molecular Mass
205.23308
Exact Mass
205.01974947
Charge
0
InChI
InChI=1S/C10H7NO2S/c12-10(13)9-11-8(6-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey
ORSGNNVYFOPYKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1scc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.95035
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19238664
LogD (pH = 7.4)
-0.7799842
Log P
2.700242
Molar Refractivity
52.764
Polarizability
21.402874
Polar Surface Area
50.19
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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