Molecule

ID:124600

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₄S
Molecular Mass
230.241
Exact Mass
230.03612781
Charge
0
InChI
InChI=1S/C8H10N2O4S/c1-13-5(11)3-4-6(7(12)14-2)15-8(9)10-4/h3H2,1-2H3,(H2,9,10)
InChIKey
PXALLAPTWSEEKF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nc(sc1C(=O)OC)N
Isomeric Smiles
c1(c(nc(s1)N)CC(=O)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.129973
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.79252535
LogD (pH = 7.4)
0.7927686
Log P
0.7927717
Molar Refractivity
52.9542
Polarizability
20.199903
Polar Surface Area
91.51
Rotatable Bonds
5
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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