Geometry & MOs

Info

ID:	335802
PubChem CID:	127254664
Reduced:	BrO3N4C29H35 (1)
Stoich.:	AB3C4D29E35 (1)
Weight, g/mol:	461.115775
ΔH_f, kcal/mol:	-64.27
Dipole, Da:	4.35
IP(EA), eV:	-8.8(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[[2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]-1,3-thiazol-4-yl]-N-methylacetamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)OCC(=O)N/N=C\2/C3=C(C=CC(=C3)Br)N(C2=O)CN4C[C@@]5(C[C@H]4CC(C5)(C)C)C)C

DOS

IR

Vibrations