Molecule

ID:82274

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₄S
Molecular Mass
217.24224
Exact Mass
217.04087884
Charge
0
InChI
InChI=1S/C8H11NO4S/c1-5(9)14-4-6(7(10)12-2)8(11)13-3/h4,9H,1-3H3
InChIKey
BRPIRAXNTPMIDX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=CSC(=N)C)C(=O)OC
Isomeric Smiles
S(C=C(C(=O)OC)C(=O)OC)C(=N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.70638883
LogD (pH = 7.4)
0.4878737
Log P
0.57831115
Molar Refractivity
63.0418
Polarizability
20.663944
Polar Surface Area
76.45
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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