Molecule

ID:75935

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c11-7(12)6-5-14-8(9-6)10-1-3-13-4-2-10/h5H,1-4H2,(H,11,12)
InChIKey
JXQGQYNBVNKCAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)N1CCOCC1
Isomeric Smiles
n1c(N2CCOCC2)scc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.9242325
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.33469123
LogD (pH = 7.4)
-1.9525012
Log P
1.2492652
Molar Refractivity
51.127
Polarizability
19.100164
Polar Surface Area
62.66
Rotatable Bonds
2
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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