Geometry & MOs

Info

ID:	216939
PubChem CID:	85087014
Reduced:	PF3O4C12H22 (1)
Stoich.:	AB3C4D12E22 (1)
Weight, g/mol:	318.097998
ΔH_f, kcal/mol:	-425.58
Dipole, Da:	4.14
IP(EA), eV:	-10.23(0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-prop-2-enyl-7-(trifluoromethyl)-3aH-indazol-3-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCOP(=O)(C1CCCCC1OCC(F)(F)F)OCC

DOS

IR

Vibrations