Molecule

ID:28663

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄S
Molecular Mass
231.26882
Exact Mass
231.0565289
Charge
0
InChI
InChI=1S/C9H13NO4S/c1-13-8(11)4-3-7(10-6-15)5-9(12)14-2/h7H,3-5H2,1-2H3
InChIKey
KRBNXUUWLOLTBW-UHFFFAOYSA-N
Canonic Smiles
S=C=NC(CC(=O)OC)CCC(=O)OC
Isomeric Smiles
C(=NC(CC(=O)OC)CCC(=O)OC)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1398585
LogD (pH = 7.4)
1.1398585
Log P
1.1398585
Molar Refractivity
56.8605
Polarizability
22.774172
Polar Surface Area
64.96
Rotatable Bonds
8
Lipinski's Rule of Five
true
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
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References
Bioactivity
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