Geometry & MOs

Info

ID:	394511
PubChem CID:	135023126
Reduced:	NOCl3H13C15 (1)
Stoich.:	ABC3D13E15 (1)
Weight, g/mol:	166.09938
ΔH_f, kcal/mol:	1.74
Dipole, Da:	3.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758192
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=[NH2+])C(Cl)(Cl)Cl

DOS

IR

Vibrations