Geometry & MOs

Info

ID:

169831

PubChem CID:

75155840

Reduced:

N4O7C30H30 (1)

Stoich.:

A4B7C30D30 (1)

Weight, g/mol:

558.222683

ΔHf, kcal/mol:

-203.6

Dipole, Da:

5.27

IP(EA), eV:

 -9.14(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]-N-(1,3-benzodioxol-5-ylmethyl)-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)CC(=O)NCC6=CC=CO6

DOS

IR

Vibrations