Molecule

ID:74806

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃S
Molecular Mass
211.23766
Exact Mass
211.03031415
Charge
0
InChI
InChI=1S/C9H9NO3S/c1-14(12,13)7-3-2-6-4-9(11)10-8(6)5-7/h2-3,5H,4H2,1H3,(H,10,11)
InChIKey
DEQZMOXYEJGJJN-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1)cc(cc2)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1cc2c(cc1)CC(=O)N2)C
Calculated Properties
JChem
Acid pKa
11.4301815
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.08764178
LogD (pH = 7.4)
-0.08768172
Log P
-0.08764127
Molar Refractivity
53.5885
Polarizability
20.505898
Polar Surface Area
63.24
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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