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- 1 of 1 defined stereocentres

(2S)-2-Ammonio-3-(4-hydroxy-3,5-diiodophenyl)propanoate

ChemSpider ID: 5414495
Molecular Formula: C₉H₉I₂NO₃
Monoisotopic mass: 432.867157 Da
Systematic name

(2S)-2-Ammonio-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILES and InChIs

SMILES:

Ic1cc(cc(I)c1O)C[C@@H](C([O-])=O)[NH3+] 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-/m0/s1 Copied

Std. InChIKey:

NYPYHUZRZVSYKL-ZETCQYMHSA-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:	1.716	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.80	ACD/LogD (pH 7.4):	-1.37
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	4	#H bond donors:	4
#Freely Rotating Bonds:	5	Polar Surface Area:	88 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	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

Click to predict properties on the Chemicalize site

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