Molecule

ID:5569

General Information
Structure
Molecular Formula
C₆H₁₁NO₃S
Molecular Mass
177.22144
Exact Mass
177.04596422
Charge
0
InChI
InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey
JIAFOCJABIEPNM-SCSAIBSYSA-N
Canonic Smiles
C[C@H](C(=O)O)NC(=O)CCS
Isomeric Smiles
SCCC(=O)N[C@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9490476
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.6471987
LogD (pH = 7.4)
-3.2770562
Log P
-0.088730626
Molar Refractivity
42.3713
Polarizability
16.66092
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-1.67
Solubility (Water)
3.75e+00 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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