Molecule

ID:30008

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₃S
Molecular Mass
183.1845
Exact Mass
182.99901403
Charge
0
InChI
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKey
CVHZOJJKTDOEJC-UHFFFAOYSA-N
Canonic Smiles
O=C1NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)NC(=O)c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-0.49
LogD (pH = 5.5)
-0.49
Log P
0.45
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
1.94
Polar Surface Area
63.24
Polarizability
16.01
Molar Refractivity
42.39
LOG S
-1.76
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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