Geometry & MOs

Info

ID:	386616
PubChem CID:	134982344
Reduced:	BrOH13C15 (1)
Stoich.:	ABC13D15 (1)
Weight, g/mol:	453.19738
ΔH_f, kcal/mol:	55.79
Dipole, Da:	3.6
IP(EA), eV:	-8.34(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6-bis(methoxymethyl)-3a-methyl-2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoindole

Drug info:

PubChemData

Smile

COC1=CC=C(C=CC1=C2C=CC=CC=C2)Br

DOS

IR

Vibrations