Geometry & MOs

Info

ID:	166635
PubChem CID:	74718548
Reduced:	SO4N5C17H24 (1)
Stoich.:	AB4C5D17E24 (1)
Weight, g/mol:	473.12017
ΔH_f, kcal/mol:	-34.07
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.036764
Charge, e:	0

Chem-info

IUPAC name:

oxolan-2-ylmethyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC(=O)NCC(C2=CC=CS2)[NH+]3CCOCC3)C)[N+](=O)[O-]

DOS

IR

Vibrations