Molecule

ID:10805

General Information
Structure
Molecular Formula
C₆H₁₄N₂O₃S
Molecular Mass
194.25196
Exact Mass
194.07251332
Charge
0
InChI
InChI=1S/C6H14N2O3S/c7-1-2-8-5-3-12(10,11)4-6(5)9/h5-6,8-9H,1-4,7H2
InChIKey
TVJAKFQXZATUHV-UHFFFAOYSA-N
Canonic Smiles
NCCNC1CS(=O)(=O)CC1O
Isomeric Smiles
C1(C(CS(=O)(=O)C1)O)NCCN
Calculated Properties
JChem
Acid pKa
13.720674
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-6.1974087
LogD (pH = 7.4)
-4.506853
Log P
-2.9000733
Molar Refractivity
43.8777
Polarizability
18.975882
Polar Surface Area
92.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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