Geometry & MOs

Info

ID:

214996

PubChem CID:

85083971

Reduced:

PN3O8C35H43 (1)

Stoich.:

AB3C8D35E43 (1)

Weight, g/mol:

663.241234

ΔHf, kcal/mol:

-298.46

Dipole, Da:

7.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.767649

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-methyl-1-[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-[propan-2-yl(prop-2-ynyl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CCCCN[P+](=O)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5CC(C(=O)NC5=O)C

DOS

IR

Vibrations