Geometry & MOs

Info

ID:	226754
PubChem CID:	87558117
Reduced:	OTiCl2C23H29 (1)
Stoich.:	ABC2D23E29 (1)
Weight, g/mol:	326.179442
ΔH_f, kcal/mol:	-13.61
Dipole, Da:	6.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.997477
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(4-fluorophenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCC(=[Ti+])CC.CC1=[C-]CC=C1.C1=CC=C(C=C1)C2=CC(=CC=C2)O.Cl.Cl

DOS

IR

Vibrations