Geometry & MOs

Info

ID:	82058
PubChem CID:	49855537
Reduced:	NO4C11H14 (2)
Stoich.:	AB4C11D14 (2)
Weight, g/mol:	318.02554
ΔH_f, kcal/mol:	-319.85
Dipole, Da:	1.85
IP(EA), eV:	-9.99(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,3S)-2-(4-bromophenyl)-5-methyl-4-oxaspiro[2.5]octa-5,7-dien-6-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@@H]4[C@H]3C(=C4C(=O)OC)C(=O)OC

DOS

IR

Vibrations