Molecule

ID:41833

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c1-5(10)9-6-3-4-13-7(6)8(11)12-2/h3-4H,1-2H3,(H,9,10)
InChIKey
VVGYLIJOPUUXJN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1NC(=O)C
Isomeric Smiles
c1(c(NC(=O)C)ccs1)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.877057
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7773143
LogD (pH = 7.4)
1.7773007
Log P
1.7773145
Molar Refractivity
49.8362
Polarizability
18.416231
Polar Surface Area
55.4
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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