Molecule
ID:121193
General Information
Molecular Formula
C₈H₅NO₃S
Molecular Mass
195.1952
Exact Mass
194.99901403
Charge
0
InChI
InChI=1S/C8H5NO3S/c10-8(11)6-3-7(12-9-6)5-1-2-13-4-5/h1-4H,(H,10,11)
InChIKey
MJIFKVKUYBJCCP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1)c1cscc1
Isomeric Smiles
c1(noc(c1)c1cscc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9053435
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12834744
LogD (pH = 7.4)
-1.4819295
Log P
1.7288929
Molar Refractivity
46.5037
Polarizability
18.336782
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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