Geometry & MOs

Info

ID:	19218
PubChem CID:	558278
Reduced:	NO6C21H21 (1)
Stoich.:	AB6C21D21 (1)
Weight, g/mol:	383.136887
ΔH_f, kcal/mol:	-114.04
Dipole, Da:	7.45
IP(EA), eV:	-9.56(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-3,5-dimethyl-6-[4-[2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one

Drug info:

PubChemData

Smile

CC1=C(OC(=C(C1=O)C)O)C2CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)CO2

DOS

IR

Vibrations