Chemical Properties of Sparsomycin (3,8mg/ml)

InChI

InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)

InChI Key

XKLZIVIOZDNKEQ-UHFFFAOYSA-N

Formula

C13H19N3O5S2

SMILES

CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O

Molecular Weight¹

361.44

• 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	0.9901		Relay (1.0) Calculated Property
ΔfG°	-213.17	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-703.02	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	163.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	[-1.98; -1.98]
log10WS	-1.98		Aq. Solubility Prediction
log10WS	-1.98		Estimated Solubility
logPoct/wat	-2.033		Crippen Calculated Property
McVol	253.660	ml/mol	McGowan Calculated Property
Pc	2611.93	kPa	Relay (1.0-beta) Calculated Property
Tboil	729.10	K	Relay (1.0) Calculated Property
Tc	1085.96	K	Relay (1.0) Calculated Property
Tfus	503.07	K	Relay (1.0) Calculated Property
Vc	0.814	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Sparsomycin (3,8mg/ml).

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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