Chemical Properties of MLS003115428

InChI

InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3

InChI Key

POZRVZJJTULAOH-UHFFFAOYSA-N

Formula

C22H27NO2

SMILES

C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C

Molecular Weight¹

337.46

Other Names

• danazol

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	[-5.51; -5.51]
log10WS	-5.51		Aq. Solubility Prediction
log10WS	-5.51		Estimated Solubility
log10WS	-5.51		Rytting (2005)
logPoct/wat	4.221		Crippen Calculated Property
McVol	266.760	ml/mol	McGowan Calculated Property
Tfus	498.75	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, 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 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 MLS003115428.

Sources

• 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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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