Geometry & MOs

Info

ID:

176230

PubChem CID:

76014176

Reduced:

O5N6C25H28 (1)

Stoich.:

A5B6C25D28 (1)

Weight, g/mol:

470.17879

ΔHf, kcal/mol:

-114.63

Dipole, Da:

6.04

IP(EA), eV:

 -8.51(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-acetylphenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3NCC4C(N3)NC(=O)N(C4=O)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations