Molecule

ID:3437

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₄S
Molecular Mass
181.21014
Exact Mass
181.04087884
Charge
0
InChI
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
InChIKey
UCUNFLYVYCGDHP-SCSAIBSYSA-N
Canonic Smiles
OC(=O)[C@@H](CCS(=O)(=O)C)N
Isomeric Smiles
CS(=O)(=O)CC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5450528
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.4582257
LogD (pH = 7.4)
-4.4784694
Log P
-4.458131
Molar Refractivity
39.0951
Polarizability
16.320154
Polar Surface Area
97.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.17
LOG S
-0.62
Solubility (Water)
4.39e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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