Geometry & MOs

Info

ID:	224774
PubChem CID:	85350647
Reduced:	NPO3C15H33 (1)
Stoich.:	ABC3D15E33 (1)
Weight, g/mol:	386.07289
ΔH_f, kcal/mol:	-179.29
Dipole, Da:	9.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773178
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-4-butanoyloxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)propyl butanoate

Drug info:

PubChemData

Smile

CC[N+](CC)(CC=CC)CP(=O)(OC(C)C)OC(C)C

DOS

IR

Vibrations