Chemical Properties of Pyrrobutamine M (oxo), acetylated

InChI

InChI=1S/C20H20ClNO/c21-19-10-8-16(9-11-19)15-18(17-5-2-1-3-6-17)12-14-22-13-4-7-20(22)23/h1-3,5-6,8-12H,4,7,13-15H2/b18-12+

InChI Key

ORFURAUSBAEOCC-LDADJPATSA-N

Formula

C20H20ClNO

SMILES

O=C1CCCN1CC=C(Cc1ccc(Cl)cc1)c1ccccc1

Molecular Weight¹

325.83

• 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

Property	Value	Unit	Source
logPoct/wat	4.588		Crippen Calculated Property
McVol	253.770	ml/mol	McGowan Calculated Property
Inp	[2920.00; 2920.00]
Inp	2920.00		NIST
Inp	2920.00		NIST

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 Pyrrobutamine M (oxo), acetylated.

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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