Molecule

ID:2152

General Information
Structure
Molecular Formula
C₅H₁₁NO₃S
Molecular Mass
165.21074
Exact Mass
165.04596422
Charge
0
InChI
InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey
MWFRVMDVLYIXJF-BYPYZUCNSA-N
Canonic Smiles
OCCSC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CSCCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2558057
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.3549123
LogD (pH = 7.4)
-3.3620284
Log P
-3.3549755
Molar Refractivity
39.3701
Polarizability
15.745586
Polar Surface Area
83.55
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.65
LOG S
-0.63
Solubility (Water)
3.83e+01 g/l
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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