Geometry & MOs

Info

ID:	232840
PubChem CID:	87577188
Reduced:	BrClN2O3C26H30 (1)
Stoich.:	ABC2D3E26F30 (1)
Weight, g/mol:	518.131012
ΔH_f, kcal/mol:	-129.02
Dipole, Da:	2.31
IP(EA), eV:	-9.07(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4S)-2-methoxy-4-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)CC1CC2(CCNCC2)C3=C1C=CC=C3C(=O)N(CC4=C(C=CC=C4Cl)C)Br

DOS

IR

Vibrations