Geometry & MOs

Info

ID:

169835

PubChem CID:

75155844

Reduced:

N4O5H28C31 (1)

Stoich.:

A4B5C28D31 (1)

Weight, g/mol:

563.162327

ΔHf, kcal/mol:

-95.15

Dipole, Da:

5.6

IP(EA), eV:

 -9.18(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-7-carboxamide

Drug info:

PubChemData

Smile

C1CC2C(CC1C(=O)NCC3=CC4=C(C=C3)OCO4)N(C(=O)N(C2=O)C5=CC=CC=C5)CC6=CC=CC=C6C#N

DOS

IR

Vibrations