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Inherent Properties, Identifiers and References

ChemSpider ID:	19389017
Empirical Formula:	C₇H₄N₂OS₂
Molecular Weight:	196.2495
Nominal Mass:	196 Da
Average Mass:	196.2495 Da
Monoisotopic Mass:	195.976503 Da

Systematic Name:

2-oxo-1H-thieno[5,4-b][1,4]thiazine-6-carbonitrile

SMILES:

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:	ACD/LogP: 0.76	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.76	ACD/LogD (pH 7.4):	0.76
ACD/BCF (pH 5.5):	2.24	ACD/BCF (pH 7.4):	2.24
ACD/KOC (pH 5.5):	62.04	ACD/KOC (pH 7.4):	62.03
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	0	Polar Surface Area:	106.43 Å²
Index of Refraction:	1.721	Molar Refractivity:	48.45 cm³
Molar Volume:	122.5 cm³	Polarizability:	19.2 10^-24cm³
Surface Tension:	83.8 dyne/cm	Density:	1.6 g/cm³
Flash Point:	204.9 °C	Enthalpy of Vaporization:	66.83 kJ/mol
Boiling Point:	415.3 °C at 760 mmHg	Vapour Pressure:	4.18E-07 mmHg at 25°C