Molecule

ID:112116

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂S
Molecular Mass
184.21562
Exact Mass
184.03064851
Charge
0
InChI
InChI=1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)
InChIKey
IWMDVLIESVGDLX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nccs1)CC(=O)C
Isomeric Smiles
CC(=O)CC(=O)Nc1nccs1
Calculated Properties
JChem
Acid pKa
9.643901
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9249688
LogD (pH = 7.4)
-2.269108
Log P
0.7758529
Molar Refractivity
45.4979
Polarizability
16.866045
Polar Surface Area
59.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation