Molecule

ID:24686

General Information
Structure
Molecular Formula
C₉H₇NO₃S
Molecular Mass
209.22178
Exact Mass
209.01466409
Charge
0
InChI
InChI=1S/C9H7NO3S/c11-8(12)5-14-9-10-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H,11,12)
InChIKey
MZIJIHZQKNAQBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0517035
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33906427
LogD (pH = 7.4)
-1.3296902
Log P
1.798982
Molar Refractivity
51.1875
Polarizability
21.11586
Polar Surface Area
63.33
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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