Geometry & MOs

Info

ID:	303553
PubChem CID:	124489897
Reduced:	BrO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	398.141262
ΔH_f, kcal/mol:	-22.01
Dipole, Da:	7.58
IP(EA), eV:	-8.76(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS)-4-(3-methylbutyl)-1,5-dioxo-N-(1,3-thiazol-2-yl)-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=C(C=C5)Br

DOS

IR

Vibrations