Molecule

ID:6381

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS₂
Molecular Mass
226.3185
Exact Mass
226.02345495
Charge
0
InChI
InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)
InChIKey
QWYGHJVEZLVLSU-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(c([nH]1)Cc1cccs1)O
Isomeric Smiles
CSc1[nH]c(c(n1)O)Cc1cccs1
Calculated Properties
JChem
Acid pKa
11.016561
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2267509
LogD (pH = 7.4)
3.2268052
Log P
3.2269042
Molar Refractivity
60.3084
Polarizability
22.691784
Polar Surface Area
48.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-2.77
Solubility (Water)
3.84e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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