Geometry & MOs

Info

ID:	166344
PubChem CID:	74673846
Reduced:	BrN4O6C20H24 (1)
Stoich.:	AB4C6D20E24 (1)
Weight, g/mol:	413.156241
ΔH_f, kcal/mol:	-172.36
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866717
Charge, e:	0

Chem-info

IUPAC name:

3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Br)C(=O)OCC[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C)OC

DOS

IR

Vibrations