Molecule

ID:70271

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₂S
Molecular Mass
133.16888
Exact Mass
133.01974947
Charge
0
InChI
InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)
InChIKey
ULSZVNJBVJWEJE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NCCS1
Isomeric Smiles
S1C(NCC1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.19
LogD (pH = 5.5)
-1.97
Log P
-1.80
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.40
Polar Surface Area
49.33
Polarizability
12.47
Molar Refractivity
30.99
LOG S
-0.66
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