Chemical Properties of nevirapine

InChI

InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

InChI Key

NQDJXKOVJZTUJA-UHFFFAOYSA-N

Formula

C15H14N4O

SMILES

Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1

Molecular Weight¹

266.30

Other Names

• 129618-40-2

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7077		Relay (1.0) Calculated Property
ΔfG°	294.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	129.43	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	109.99	kJ/mol	Relay (1.0) Calculated Property
IE	7.78	eV	Relay (1.0) Calculated Property
log10WS	[-3.19; -3.19]
log10WS	-3.19		Aq. Solubility Prediction
log10WS	-3.19		Estimated Solubility
logPoct/wat	2.651		Crippen Calculated Property
McVol	194.460	ml/mol	McGowan Calculated Property
Pc	3521.77	kPa	Relay (1.0-beta) Calculated Property
Tboil	679.22	K	Relay (1.0) Calculated Property
Tc	1066.77	K	Relay (1.0) Calculated Property
Tfus	521.07	K	Relay (1.0) Calculated Property
Vc	0.728	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to nevirapine.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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