Molecule

ID:33063

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
InChIKey
PJRBPKOOGLKPFB-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=Nc1cc(C(=O)O)ccc1)=S
Calculated Properties
JChem
Acid pKa
3.8157902
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9656257
LogD (pH = 7.4)
-0.6024449
Log P
2.652654
Molar Refractivity
50.3771
Polarizability
18.349043
Polar Surface Area
49.66
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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