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Inherent Properties, Identifiers and References
ChemSpider ID: 21258024
Empirical Formula: C12H21N2O5S299Tc
Molecular Weight: 436.3418
Nominal Mass: Da
Average Mass: Da
Monoisotopic Mass: Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES:
InChI: InChI=1/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)​12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;;+3/p-2/t9-,10-;​;/m0../s1/i;;1+1/rC12H21N2O5S2Tc/c1-3-18-11(15)9-7-20-22(17)13(9)​5-6-14(22)10(8-21-22)12(16)19-4-2/h9-10,13H,3-8H2,1-2H3/t9-,10-/m​0/s1/i22+1
InChIKey: XJZVKNHAUIDRQS-NEYSQKSJFU
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(Details...) Predicted Properties
LogP: # of Rule of 5 Violations:
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 0 #H bond donors: 0
#Freely Rotating Bonds: 0 Polar Surface Area: Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C