InChI=1/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H

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Inherent Properties, Identifiers and References

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ChemSpider ID:	43590
Empirical Formula:	C₁₃H₂₃ClN₄O₃S
Molecular Weight:	350.8647
Nominal Mass:	350 Da
Average Mass:	350.8647 Da
Monoisotopic Mass:	350.117938 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

N-[2-[[5-(dimethylaminomethyl)-2-furyl]methylsulfanyl]ethyl]-N'-methyl-2-nitro-ethene-1,1-diamine hydrochloride

SMILES:

Cl.[O-][N+](=O)C=C(NC)NCCSCc1oc(cc1)CN(C)C

InChI:

InChI=1/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H

InChIKey:

GGWBHVILAJZWKJ-UHFFFAOYAC

Details...

Associated Data Sources and Commercial Suppliers

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(Details...)

Predicted Properties

LogP:	ACD/LogP: 1.23	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.46	ACD/LogD (pH 7.4):	0.19
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	10.13
#H bond acceptors:	7	#H bond donors:	2
#Freely Rotating Bonds:	10	Polar Surface Area:	93.98 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	218.2 °C	Enthalpy of Vaporization:	69.37 kJ/mol
Boiling Point:	437.1 °C at 760 mmHg	Vapour Pressure:	7.66E-08 mmHg at 25°C

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