Geometry & MOs

Info

ID:	31017
PubChem CID:	854103
Reduced:	NO2C18H26 (1)
Stoich.:	AB2C18D26 (1)
Weight, g/mol:	304.086622
ΔH_f, kcal/mol:	-55.18
Dipole, Da:	2.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750975
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-7-(3-methylbut-2-enoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

Drug info:

PubChemData

Smile

CC[C@H](C1=CC=CC=C1)C(=O)O[C@@H]2C[N+]3(CCC2CC3)C

DOS

IR

Vibrations