Geometry & MOs

Info

ID:	216534
PubChem CID:	85086380
Reduced:	NO2H16C18 (1)
Stoich.:	AB2C16D18 (1)
Weight, g/mol:	278.151809
ΔH_f, kcal/mol:	39.68
Dipole, Da:	1.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.728738
Charge, e:	0

Chem-info

IUPAC name:

3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one

Drug info:

PubChemData

Smile

C[N+]1=C(C=CC=C1C=CC2=CC=CO2)C=CC3=CC=CO3

DOS

IR

Vibrations