Geometry & MOs

Info

ID:

184276

PubChem CID:

77138555

Reduced:

O14C45H70 (1)

Stoich.:

A14B45C70 (1)

Weight, g/mol:

576.158502

ΔHf, kcal/mol:

-676.47

Dipole, Da:

4.39

IP(EA), eV:

 -9.35(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(=C)CC6)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O

DOS

IR

Vibrations