Molecule

ID:9437

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)
InChIKey
RBEFRYQKJYMLCC-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(cc1)N=C=S)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.50
LogD (pH = 5.5)
1.16
Log P
2.65
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.02
Polar Surface Area
49.66
Polarizability
17.24
Molar Refractivity
50.38
LOG S
-3.05
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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