Molecule

ID:51004

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10H,3-4H2,(H,11,12)
InChIKey
JRFXEJOUIZOYPH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)NCCS2
Isomeric Smiles
C(=O)(c1cc2c(SCCN2)cc1)O
Calculated Properties
JChem
Acid pKa
4.860967
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5107703
LogD (pH = 7.4)
-1.2522768
Log P
1.0778989
Molar Refractivity
54.5011
Polarizability
19.808672
Polar Surface Area
49.33
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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