Molecule

ID:113139

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂S
Molecular Mass
170.18904
Exact Mass
170.01499844
Charge
0
InChI
InChI=1S/C6H6N2O2S/c9-5(10)4-11-6-7-2-1-3-8-6/h1-3H,4H2,(H,9,10)
InChIKey
NIEOYUNNKKAQKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncccn1
Isomeric Smiles
c1(ncccn1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0589457
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9591763
LogD (pH = 7.4)
-2.9537256
Log P
0.28036878
Molar Refractivity
41.6594
Polarizability
15.88587
Polar Surface Area
63.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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