Molecule

ID:2559

General Information
Structure
MolImage
Molecular Formula
C₄H₇NO₂S
Molecular Mass
133.16888
Exact Mass
133.01974947
Charge
0
InChI
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1
InChIKey
DZLNHFMRPBPULJ-GSVOUGTGSA-N
Canonic Smiles
OC(=O)[C@H]1CSCN1
Isomeric Smiles
OC(=O)[C@H]1CSCN1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.33
LogD (pH = 5.5)
-2.06
Log P
-1.90
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.58
Polar Surface Area
49.33
Polarizability
12.20
Molar Refractivity
30.82
LOG S
-0.66
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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