Molecule

ID:120992

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂S
Molecular Mass
170.18904
Exact Mass
170.01499844
Charge
0
InChI
InChI=1S/C6H6N2O2S/c9-5(10)4-3-11-6-7-1-2-8(4)6/h3H,1-2H2,(H,9,10)
InChIKey
NSSSGANQKFLZQR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc2=NCCn12
Isomeric Smiles
c1(n2c(=NCC2)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.111418
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4946892
LogD (pH = 7.4)
-3.463066
Log P
-0.5542417
Molar Refractivity
42.5163
Polarizability
15.642458
Polar Surface Area
52.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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