Molecule
ID:121078
General Information
Molecular Formula
C₈H₅NO₃S
Molecular Mass
195.1952
Exact Mass
194.99901403
Charge
0
InChI
InChI=1S/C8H5NO3S/c10-8(11)7-9-4-5(12-7)6-2-1-3-13-6/h1-4H,(H,10,11)
InChIKey
VZYKOVDKEXMHRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(o1)c1cccs1
Isomeric Smiles
c1(ncc(o1)c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7138143
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4201684
LogD (pH = 7.4)
-2.205573
Log P
1.2946395
Molar Refractivity
45.4044
Polarizability
18.34063
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
No Data Available
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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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