Molecule

ID:69339

General Information
Structure
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
InChIKey
UUVDQMYRPUHXPB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2c(s1)cccc2
Isomeric Smiles
s1c(nc2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9396648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.36941373
LogD (pH = 7.4)
-1.3328208
Log P
2.1485996
Molar Refractivity
43.8621
Polarizability
17.989414
Polar Surface Area
50.19
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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