Molecule

ID:80450

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₂S
Molecular Mass
181.21168
Exact Mass
181.01974947
Charge
0
InChI
InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
InChIKey
YHXXBQMLJHUUJU-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(ccc(c2)C(=S)N)OC1
Calculated Properties
JChem
Acid pKa
12.226457
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3369893
LogD (pH = 7.4)
1.3369949
Log P
1.3369892
Molar Refractivity
48.8942
Polarizability
18.99439
Polar Surface Area
44.48
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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