Molecule

ID:67722

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₂S
Molecular Mass
183.22756
Exact Mass
183.03539953
Charge
0
InChI
InChI=1S/C8H9NO2S/c10-8(11)7-3-5-4-9-2-1-6(5)12-7/h3,9H,1-2,4H2,(H,10,11)
InChIKey
OEYJTWUFGQRSOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)CCNC2
Isomeric Smiles
C1c2c(CCN1)sc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8751073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1977775
LogD (pH = 7.4)
-1.2071327
Log P
-1.1974785
Molar Refractivity
46.6562
Polarizability
17.625849
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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