Molecule

ID:92417

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₂O₃S
Molecular Mass
222.30512
Exact Mass
222.10381345
Charge
0
InChI
InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
InChIKey
KJQFBVYMGADDTQ-UHFFFAOYSA-N
Canonic Smiles
CCCCS(=O)(=N)CCC(C(=O)O)N
Isomeric Smiles
S(=N)(=O)(CCCC)CCC(C(=O)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-2.98
LogD (pH = 5.5)
-2.97
Log P
-2.97
Rotatable Bonds
7
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.51
Polar Surface Area
104.24
Polarizability
23.59
Molar Refractivity
54.01
LOG S
-2.31
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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