Geometry & MOs

Info

ID:

191409

PubChem CID:

78143918

Reduced:

N3O7C44H53 (1)

Stoich.:

A3B7C44D53 (1)

Weight, g/mol:

560.213421

ΔHf, kcal/mol:

-157.01

Dipole, Da:

6.72

IP(EA), eV:

 -7.93(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OCC(CNCC8CC8)O)OC)OC

DOS

IR

Vibrations