Geometry & MOs

Info

ID:	83623
PubChem CID:	49859184
Reduced:	BrNO2C20H22 (1)
Stoich.:	ABC2D20E22 (1)
Weight, g/mol:	503.10961
ΔH_f, kcal/mol:	-31.8
Dipole, Da:	2.36
IP(EA), eV:	-8.92(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,7R)-1'-[(4-bromophenyl)methyl]-5-methyl-2-(phenoxymethyl)spiro[3,6-dihydro-2H-oxepine-7,3'-indole]-2'-one

Drug info:

PubChemData

Smile

C[C@@H]1CC2=CCCC2[C@@]3(O1)C4=C(C=CC=C4Br)N(C3=O)CC5CC5

DOS

IR

Vibrations