Molecule

ID:62043

General Information
Structure
Molecular Formula
C₉H₁₁NO₃S
Molecular Mass
213.25354
Exact Mass
213.04596422
Charge
0
InChI
InChI=1S/C9H11NO3S/c1-5-9(14-6(2)10-5)7(11)4-8(12)13-3/h4H2,1-3H3
InChIKey
OQYCOBWQDNFXBM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1sc(nc1C)C
Isomeric Smiles
c1(c(nc(s1)C)C)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.97041
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6145696
LogD (pH = 7.4)
0.61351615
Log P
0.6146829
Molar Refractivity
51.5987
Polarizability
19.937223
Polar Surface Area
56.26
Rotatable Bonds
4
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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