Molecule

ID:90893

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₃S
Molecular Mass
195.1952
Exact Mass
194.99901403
Charge
0
InChI
InChI=1S/C8H5NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
InChIKey
HYMZKFYFRXCTCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1ccco1
Isomeric Smiles
o1cccc1c1nc(cs1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1677866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.54719186
LogD (pH = 7.4)
-1.690483
Log P
1.7604887
Molar Refractivity
55.6431
Polarizability
17.721224
Polar Surface Area
63.33
Rotatable Bonds
2
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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