Molecule

ID:91112

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c1-6(10)9-7-2-4-8(5-3-7)13(11)12/h2-5H,1H3,(H,9,10)(H,11,12)
InChIKey
YDQNDKBOOVXRTL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)O
Isomeric Smiles
S(=O)(c1ccc(cc1)NC(=O)C)O
Calculated Properties
JChem
Acid pKa
1.4447312
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.193353
LogD (pH = 7.4)
-2.202204
Log P
0.17408068
Molar Refractivity
52.0671
Polarizability
19.289963
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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