Geometry & MOs

Info

ID:	50418
PubChem CID:	12012950
Reduced:	ClNPF3O3H14C20 (1)
Stoich.:	ABCD3E3F14G20 (1)
Weight, g/mol:	420.23006
ΔH_f, kcal/mol:	-173.44
Dipole, Da:	7.43
IP(EA), eV:	-10.14(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[1-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,10-dimethyl-7-propan-2-ylheptalen-2-yl]prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)P(=O)(CC2=CC(=C(C=C2C(F)(F)F)[N+](=O)[O-])Cl)C3=CC=CC=C3

DOS

IR

Vibrations