Geometry & MOs

Info

ID:	218301
PubChem CID:	85089147
Reduced:	NOC25H36 (1)
Stoich.:	ABC25D36 (1)
Weight, g/mol:	446.210467
ΔH_f, kcal/mol:	-35.07
Dipole, Da:	2.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.187535
Charge, e:	0

Chem-info

IUPAC name:

4-O-tert-butyl 1-O-ethyl 2-[(8-fluoro-5-methoxy-1-propan-2-yloxynaphthalen-2-yl)methylidene]butanedioate

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[N+]1=CC=CC=C1C=CC2=CC(=CC=C2)O

DOS

IR

Vibrations