Geometry & MOs

Info

ID:

66419

PubChem CID:

46504544

Reduced:

N4O7C31H34 (1)

Stoich.:

A4B7C31D34 (1)

Weight, g/mol:

545.232599

ΔHf, kcal/mol:

-136.7

Dipole, Da:

8.54

IP(EA), eV:

 -8.78(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2C(C3=CC=CC=C3C(=O)N2CCN4CCOCC4)C(=O)NC5=C(C=CC(=C5)[N+](=O)[O-])OC

DOS

IR

Vibrations