Geometry & MOs

Info

ID:	177455
PubChem CID:	76186575
Reduced:	ClO3H25C28 (1)
Stoich.:	AB3C25D28 (1)
Weight, g/mol:	429.02119
ΔH_f, kcal/mol:	-23.0
Dipole, Da:	3.9
IP(EA), eV:	-9.33(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-bromophenyl)-1,6-dioxo-2,3,4,4a-tetrahydropyrido[1,2-a][3,1]benzoxazine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)CC(C2=CC=C(C=C2)Cl)C(CC(=O)OCC#C)C3=CC=CC=C3

DOS

IR

Vibrations