Geometry & MOs

Info

ID:	284325
PubChem CID:	104043351
Reduced:	BrN3C16H18 (1)
Stoich.:	AB3C16D18 (1)
Weight, g/mol:	230.151809
ΔH_f, kcal/mol:	51.99
Dipole, Da:	1.64
IP(EA), eV:	-8.78(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(2,6-dimethyloxan-4-yl)oxypropanoate

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2CCC3=CC=CC=C3C2CN)Br

DOS

IR

Vibrations