Molecule

ID:130294

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₂S
Molecular Mass
218.31642
Exact Mass
218.10889883
Charge
0
InChI
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)
InChIKey
FZSVSABTBYGOQH-UHFFFAOYSA-N
Canonic Smiles
CSCC(=NOC(=O)NC)C(C)(C)C
Isomeric Smiles
O=C(O/N=C(\C(C)(C)C)/CSC)NC
Calculated Properties
JChem
LogD (pH = 7.4)
2.56
LogD (pH = 5.5)
2.56
Log P
2.56
Rotatable Bonds
5
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
1.29
Polar Surface Area
50.69
Polarizability
24.15
Molar Refractivity
58.92
LOG S
-1.80
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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