Geometry & MOs

Info

ID:

169829

PubChem CID:

75155838

Reduced:

BrN4O5C29H29 (1)

Stoich.:

AB4C5D29E29 (1)

Weight, g/mol:

556.195799

ΔHf, kcal/mol:

-147.03

Dipole, Da:

4.34

IP(EA), eV:

 -8.95(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3CCC(CC3N(C2=O)CC(=O)NC4=CC=C(C=C4)Br)C(=O)NCC5=CC=CO5

DOS

IR

Vibrations