Molecule

ID:11289

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S₂
Molecular Mass
225.28738
Exact Mass
224.99182047
Charge
0
InChI
InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)
InChIKey
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.081669
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1596781
LogD (pH = 7.4)
-0.5188197
Log P
2.5925884
Molar Refractivity
55.5931
Polarizability
22.902275
Polar Surface Area
50.19
Rotatable Bonds
3
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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