Molecule

ID:37091

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂N₂O₃S
Molecular Mass
180.22538
Exact Mass
180.05686325
Charge
0
InChI
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
InChIKey
SXTAYKAGBXMACB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CCS(=O)(=N)C)N
Isomeric Smiles
C(CC(N)C(=O)O)S(=O)(=N)C
Calculated Properties
JChem
LogD (pH = 7.4)
-4.45
LogD (pH = 5.5)
-4.45
Log P
-4.45
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.22
Polar Surface Area
104.24
Polarizability
17.32
Molar Refractivity
40.22
LOG S
-0.81
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