Molecule

ID:42453

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃S
Molecular Mass
201.24284
Exact Mass
201.04596422
Charge
0
InChI
InChI=1S/C8H11NO3S/c1-3-12-8(11)6-5(10)4-13-7(6)9-2/h9H,3-4H2,1-2H3
InChIKey
MKWAEJFFNQQKRQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(NC)SCC1=O
Isomeric Smiles
C1(=C(SCC1=O)NC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.519795
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.058809288
LogD (pH = 7.4)
-1.612652
Log P
0.9594385
Molar Refractivity
60.4893
Polarizability
19.611628
Polar Surface Area
55.4
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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