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- 1 of 1 defined stereocentres

3,5-Diiodo-D-tyrosine

ChemSpider ID: 5415784
Molecular Formula: C₉H₉I₂NO₃
Monoisotopic mass: 432.867157 Da
Systematic name

3,5-Diiodo-D-tyrosine
SMILES and InChIs

SMILES:

Ic1cc(cc(I)c1O)C[C@H](C(=O)O)N Copied

Std. InChI:

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m1/s1 Copied

Std. InChIKey:

NYPYHUZRZVSYKL-SSDOTTSWSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.257	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.26	ACD/LogD (pH 7.4):	-0.82
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.22	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	4	#H bond donors:	4
#Freely Rotating Bonds:	5	Polar Surface Area:	83.55 Å²
Index of Refraction:	1.748	Molar Refractivity:	73.189 cm³
Molar Volume:	180.012 cm³	Polarizability:	29.014 10^-24cm³
Surface Tension:	79.8420028686523 dyne/cm	Density:	2.405 g/cm³
Flash Point:	202.089 °C	Enthalpy of Vaporization:	69.895 kJ/mol
Boiling Point:	410.543 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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