Molecule

ID:72844

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO₃S
Molecular Mass
179.23732
Exact Mass
179.06161428
Charge
0
InChI
InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChIKey
KINWYTAUPKOPCQ-YFKPBYRVSA-N
Canonic Smiles
OCCCSC[C@@H](C(=O)O)N
Isomeric Smiles
[C@@H](C(=O)O)(CSCCCO)N
Calculated Properties
JChem
Acid pKa
2.3556938
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.1388693
LogD (pH = 7.4)
-3.1458898
Log P
-3.1388948
Molar Refractivity
44.0815
Polarizability
17.567696
Polar Surface Area
83.55
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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