Geometry & MOs

Info

ID:	195621
PubChem CID:	78712845
Reduced:	ClN2O5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	427.210721
ΔH_f, kcal/mol:	-134.83
Dipole, Da:	6.46
IP(EA), eV:	-9.12(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(azocan-1-yl)-2-oxoethyl] 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)OCC(=O)N(C)CCOC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)C#N

DOS

IR

Vibrations