InChI=1/C14H19NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8H2,1-2H3,(H,15,17)(H,18,19)

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Inherent Properties, Identifiers and References

ChemSpider ID:	21136649
Empirical Formula:	C₁₄H₁₉NO₄
Molecular Weight:	265.305
Nominal Mass:	265 Da
Average Mass:	265.305 Da
Monoisotopic Mass:	265.131408 Da

Systematic Name:

2-[(1,2-dihydroxy-2-phenyl-ethylidene)amino]-4-methyl-pentanoic acid

SMILES:

OC(C(O)=NC(CC(C)C)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H19NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8H2,1-2H3,(H,15,17)(H,18,19)

InChIKey:

AGIZAEJHFQQSHN-UHFFFAOYAV

(Details...)

Predicted Properties

LogP:	ACD/LogP: 2.77	# of Rule of 5 Violations:	0
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:	5	#H bond donors:	3
#Freely Rotating Bonds:	7	Polar Surface Area:	90.12 Å²
Index of Refraction:	1.55	Molar Refractivity:	70.6 cm³
Molar Volume:	221.6 cm³	Polarizability:	27.99 10^-24cm³
Surface Tension:	42.9 dyne/cm	Density:	1.19 g/cm³
Flash Point:	234.5 °C	Enthalpy of Vaporization:	76.44 kJ/mol
Boiling Point:	464.1 °C at 760 mmHg	Vapour Pressure:	2.06E-09 mmHg at 25°C