Chemical Properties of Benznidazole

InChI

InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)

InChI Key

CULUWZNBISUWAS-UHFFFAOYSA-N

Formula

C12H12N4O3

SMILES

O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

Molecular Weight¹

260.25

• 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	0.7301		Relay (... Calculated Property
ΔfG°	380.40	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	91.03	kJ/mol	Relay (... Calculated Property
ΔvapH°	99.84	kJ/mol	Relay (... Calculated Property
IE	8.68	eV	Relay (... Calculated Property
log10WS	[-2.81; -2.81]
log10WS	-2.81		Aq. Sol...
log10WS	-2.81		Estimat...
logPoct/wat	1.108		Crippen Calculated Property
McVol	185.650	ml/mol	McGowan Calculated Property
Pc	3213.83	kPa	Relay (... Calculated Property ⚠️
Tboil	622.82	K	Relay (... Calculated Property
Tc	957.01	K	Relay (... Calculated Property
Tfus	387.31	K	Relay (... Calculated Property
Vc	0.670	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Benznidazole.

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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