Geometry & MOs

Info

ID:

172746

PubChem CID:

75547459

Reduced:

O4N6C25H34 (1)

Stoich.:

A4B6C25D34 (1)

Weight, g/mol:

510.295454

ΔHf, kcal/mol:

-125.41

Dipole, Da:

5.64

IP(EA), eV:

 -9.33(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,5-dioxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-N-propan-2-yl-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C1CCC2C(C1)N3C(NN(C3=O)CC(=O)NC4=CC=CC=C4)N(C2=O)C5CC5

DOS

IR

Vibrations