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Inherent Properties, Identifiers and References

ChemSpider ID:	13312890
Empirical Formula:	C₂₅H₄₅N₅O₁₃
Molecular Weight:	623.6505
Nominal Mass:	623 Da
Average Mass:	623.6505 Da
Monoisotopic Mass:	623.301387 Da

Systematic Name:

acetic acid; 2-amino-3-(4-hydroxyphenyl)propanoic acid; 2-aminopentanedioic acid; 2-aminopropanoic acid; 2,6-diaminohexanoic acid

SMILES:

Oc1ccc(CC(N)C(O)=O)cc1.CC(O)=O.OC(=O)CCC(N)C(O)=O.NCCCCC(N)C(O)=O.CC(N)C(O)=O

InChI:

InChIKey:

-

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	18	#H bond donors:	17
#Freely Rotating Bonds:	19	Polar Surface Area:	374.13 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	528.7 °C	Enthalpy of Vaporization:	144.95 kJ/mol
Boiling Point:	950.6 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C