Geometry & MOs

Info

ID:	169675
PubChem CID:	75135551
Reduced:	ClN4O5H17C18 (1)
Stoich.:	AB4C5D17E18 (1)
Weight, g/mol:	430.177168
ΔH_f, kcal/mol:	-52.97
Dipole, Da:	12.69
IP(EA), eV:	-8.81(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl)oxymethyl]-4-ethyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C2NC3CC(CCC3C(=O)N2)Cl)C#N)C=C(C1=O)[N+](=O)[O-]

DOS

IR

Vibrations