Molecule

ID:4101

General Information
Structure
Molecular Formula
C₅H₁₁NO₃S₂
Molecular Mass
197.27574
Exact Mass
197.01803522
Charge
0
InChI
InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m1/s1
InChIKey
YPUBRSXDQSFQBA-SCSAIBSYSA-N
Canonic Smiles
OCCSSC[C@H](C(=O)O)N
Isomeric Smiles
N[C@H](CSSCCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0359209
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.218085
LogD (pH = 7.4)
-3.2271304
Log P
-3.218256
Molar Refractivity
47.3844
Polarizability
18.84923
Polar Surface Area
83.55
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.54
LOG S
-0.74
Solubility (Water)
3.60e+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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