Geometry & MOs

Info

ID:	217702
PubChem CID:	85088241
Reduced:	HgO3C6H11 (1)
Stoich.:	AB3C6D11 (1)
Weight, g/mol:	391.130775
ΔH_f, kcal/mol:	-42.38
Dipole, Da:	2.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780552
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-6-[[1-(1H-imidazol-5-yl)propan-2-ylamino]-[4-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1OC(COO1)(C)C[Hg]

DOS

IR

Vibrations