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Search term: LQCCQYRTPWHHJG-UHFFFAOYAK
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Inherent Properties, Identifiers and References
ChemSpider ID: 3654585
Empirical Formula: C10H20N2Na2O4
Molecular Weight: 278.2552
Nominal Mass: 278 Da
Average Mass: 278.2552 Da
Monoisotopic Mass: 278.12075 Da
Systematic Name: disodium 2-[2-[dimethyl-(2-oxido-2-oxo-ethyl)ammonio]ethyl-dimeth​yl-ammonio]acetate
SMILES: [Na+].[Na+].[O-]C(=O)C[N+](CC[N+](CC([O-])=O)(C)C)(C)C
InChI: InChI=1/C10H20N2O4.2Na/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16;;/​h5-8H2,1-4H3;;/q;2*+1
InChIKey: LQCCQYRTPWHHJG-UHFFFAOYAK
Std. InChI: InChI=1S/C10H20N2O4.2Na/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16;;​/h5-8H2,1-4H3;;/q;2*+1
Std. InChIKey: LQCCQYRTPWHHJG-UHFFFAOYSA-N
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ACD/LogP: -3.71 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -2.11 ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 9.09 ACD/KOC (pH 7.4): 9.09
#H bond acceptors: 6 #H bond donors: 2
#Freely Rotating Bonds: 7 Polar Surface Area: 74.6 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