Geometry & MOs

Info

ID:

169836

PubChem CID:

75155845

Reduced:

ClFN3O5H27C30 (1)

Stoich.:

ABC3D5E27F30 (1)

Weight, g/mol:

623.274384

ΔHf, kcal/mol:

-183.93

Dipole, Da:

6.92

IP(EA), eV:

 -9.17(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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=C(C=C(C=C6)F)Cl

DOS

IR

Vibrations