Geometry & MOs

Info

ID:	392038
PubChem CID:	135012132
Reduced:	NO2C23H40 (1)
Stoich.:	AB2C23D40 (1)
Weight, g/mol:	316.131074
ΔH_f, kcal/mol:	-96.97
Dipole, Da:	3.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.101229
Charge, e:	0

Chem-info

IUPAC name:

2-[3,6-dimethoxy-2-(prop-2-enoxymethyl)phenyl]benzene-1,3-diol

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[N+]1(C[C@@H]([C@H](C1)O)O)CC2=CC=CC=C2

DOS

IR

Vibrations