Geometry & MOs

Info

ID:

184627

PubChem CID:

77186080

Reduced:

O4N5C35H39 (1)

Stoich.:

A4B5C35D39 (1)

Weight, g/mol:

527.170177

ΔHf, kcal/mol:

-87.92

Dipole, Da:

2.91

IP(EA), eV:

 -8.84(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[2-methoxy-4-[5-oxo-6-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-2-yl]phenoxy]-2-methylpropan-2-yl] 2-aminoacetate

Drug info:

PubChemData

Smile

CCC(C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)C(=O)N6CCOCC6

DOS

IR

Vibrations