Molecule

ID:28662

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄S
Molecular Mass
217.24224
Exact Mass
217.04087884
Charge
0
InChI
InChI=1S/C8H11NO4S/c1-12-7(10)4-3-6(9-5-14)8(11)13-2/h6H,3-4H2,1-2H3
InChIKey
KLMJCPVACFOOCU-UHFFFAOYSA-N
Canonic Smiles
S=C=NC(C(=O)OC)CCC(=O)OC
Isomeric Smiles
C(=NC(C(=O)OC)CCC(=O)OC)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.055035
LogD (pH = 7.4)
1.055035
Log P
1.055035
Molar Refractivity
52.2362
Polarizability
20.94748
Polar Surface Area
64.96
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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