Geometry & MOs

Info

ID:	218491
PubChem CID:	85089529
Reduced:	BNO8C24H31 (1)
Stoich.:	ABC8D24E31 (1)
Weight, g/mol:	472.12492
ΔH_f, kcal/mol:	-207.34
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753697
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate

Drug info:

PubChemData

Smile

[B](OC)OCC(C=CC(C)C(C1=C(C(=CC(=C1)OC)[N+](=O)[O-])OC)OC)OCC2=CC=CC=C2

DOS

IR

Vibrations