Geometry & MOs

Info

ID:	337250
PubChem CID:	127256815
Reduced:	NOSC12H14 (2)
Stoich.:	ABCD12E14 (2)
Weight, g/mol:	523.79427
ΔH_f, kcal/mol:	-39.35
Dipole, Da:	1.5
IP(EA), eV:	-8.06(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-iodophenyl)prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)SC(N2CCO)/C=C(\C)/C=C/3\N(C4=C(S3)C=CC(=C4)C)CCO

DOS

IR

Vibrations