Molecule

ID:1986

General Information
Structure
Molecular Formula
C₅H₁₁NO₃S
Molecular Mass
165.21074
Exact Mass
165.04596422
Charge
0
InChI
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1
InChIKey
QEFRNWWLZKMPFJ-KNODYTOMSA-N
Canonic Smiles
C[S@](=O)CC[C@H](C(=O)O)N
Isomeric Smiles
C[S@](=O)CC[C@@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.57
LogD (pH = 5.5)
-4.57
Log P
-4.57
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.74
Polar Surface Area
80.39
Polarizability
16.01
Molar Refractivity
39.34
LOG S
0.44
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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