Geometry & MOs

Info

ID:	303569
PubChem CID:	124489914
Reduced:	BrO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	423.179421
ΔH_f, kcal/mol:	-21.96
Dipole, Da:	5.52
IP(EA), eV:	-8.71(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS)-N-(3,5-dimethoxyphenyl)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)CN4C=CC5=C4C=CC=C5Br

DOS

IR

Vibrations