Chemical Properties of sumatriptan, TMS

InChI

InChI=1S/C20H37N3O2SSi2/c1-21(2)13-12-18-15-23(28(7,8)9)20-11-10-17(14-19(18)20)16-26(24,25)22(3)27(4,5)6/h10-11,14-15H,12-13,16H2,1-9H3

InChI Key

NEWUXABEIGAUTL-UHFFFAOYSA-N

Formula

C20H37N3O2SSi2

SMILES

CN(C)CCc1cn([Si](C)(C)C)c2ccc(CS(=O)(=O)N(C)[Si](C)(C)C)cc12

Molecular Weight¹

439.76

• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to sumatriptan, TMS.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• NIST Webbook

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