Geometry & MOs

Info

ID:	176686
PubChem CID:	76082805
Reduced:	BrNO3C20H22 (1)
Stoich.:	ABC3D20E22 (1)
Weight, g/mol:	300.245316
ΔH_f, kcal/mol:	-80.42
Dipole, Da:	3.92
IP(EA), eV:	-8.96(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[7a-methyl-4-[2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C2CN(CC2C(=O)OC)CC3=CC=CC=C3

DOS

IR

Vibrations