Molecule

ID:2604

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂S
Molecular Mass
149.21134
Exact Mass
149.0510496
Charge
0
InChI
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
InChIKey
FFEARJCKVFRZRR-SCSAIBSYSA-N
Canonic Smiles
CSCC[C@H](C(=O)O)N
Isomeric Smiles
CSCC[C@@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.19
LogD (pH = 5.5)
-2.19
Log P
-2.19
Rotatable Bonds
4
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.53
Polar Surface Area
63.32
Polarizability
15.46
Molar Refractivity
37.59
LOG S
-0.53
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation