Geometry & MOs

Info

ID:	226566
PubChem CID:	87544103
Reduced:	SN2O5C13H22 (1)
Stoich.:	AB2C5D13E22 (1)
Weight, g/mol:	668.221975
ΔH_f, kcal/mol:	-211.13
Dipole, Da:	3.78
IP(EA), eV:	-8.46(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(E)-3-[4-[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)(C)[S@](=O)/N=C/CC[C@]1(CCCN1C(=O)O)C(=O)O

DOS

IR

Vibrations