Molecule

ID:71908

General Information
Structure
Molecular Formula
C₈H₁₁NO₄S
Molecular Mass
217.24224
Exact Mass
217.04087884
Charge
0
InChI
InChI=1S/C8H11NO4S/c1-5-6(7(10)11)14-8(9-5)13-4-3-12-2/h3-4H2,1-2H3,(H,10,11)
InChIKey
KRYDWKOXQCAKOY-UHFFFAOYSA-N
Canonic Smiles
COCCOc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(nc(s1)OCCOC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0731812
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3624346
LogD (pH = 7.4)
-2.4322026
Log P
1.0330343
Molar Refractivity
49.8782
Polarizability
19.323383
Polar Surface Area
68.65
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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