Molecule

ID:41685

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄S
Molecular Mass
227.23706
Exact Mass
227.02522877
Charge
0
InChI
InChI=1S/C9H9NO4S/c11-7(12)3-5-15-8-6(9(13)14)2-1-4-10-8/h1-2,4H,3,5H2,(H,11,12)(H,13,14)
InChIKey
BECQKEAJAOJORW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1ncccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(nccc1)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1251736
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.803502
LogD (pH = 7.4)
-5.5065594
Log P
0.89820033
Molar Refractivity
55.0629
Polarizability
20.981655
Polar Surface Area
87.49
Rotatable Bonds
5
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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