Geometry & MOs

Info

ID:	221842
PubChem CID:	85286199
Reduced:	BrN4O5C32H35 (1)
Stoich.:	AB4C5D32E35 (1)
Weight, g/mol:	250.156895
ΔH_f, kcal/mol:	-70.34
Dipole, Da:	2.09
IP(EA), eV:	-8.9(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-hydroxy-3,5a,9-trimethyl-3a,4,5,8,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCC2C(C(C(O2)N3C=C(C4C3C(=O)NNC4N)Br)OCC5=CC=CC=C5)OCC6=CC=CC=C6

DOS

IR

Vibrations