Chemical Properties of Pecazine M (HO-), monoacetylated

InChI

InChI=1S/C21H24N2O2S/c1-15(24)25-17-9-10-19-21(12-17)26-20-8-4-3-7-18(20)23(19)14-16-6-5-11-22(2)13-16/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3

InChI Key

CJFTUQHGQYCMGK-UHFFFAOYSA-N

Formula

C21H24N2O2S

SMILES

CC(=O)Oc1ccc2c(c1)Sc1ccccc1N2CC1CCCN(C)C1

Molecular Weight¹

368.49

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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 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 Pecazine M (HO-), monoacetylated.

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
• McGowan Method
• NIST Webbook

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