Molecule

ID:129346

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂N₂O₂S
Molecular Mass
164.22598
Exact Mass
164.06194863
Charge
0
InChI
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChIKey
GHSJKUNUIHUPDF-BYPYZUCNSA-N
Canonic Smiles
N[C@H](C(=O)O)CSCCN
Isomeric Smiles
OC(=O)[C@@H](N)CSCCN
Calculated Properties
JChem
Acid pKa
2.515464
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-6.3748903
LogD (pH = 7.4)
-5.08632
Log P
-3.805807
Molar Refractivity
41.0276
Polarizability
16.600883
Polar Surface Area
89.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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