Geometry & MOs

Info

ID:	43854
PubChem CID:	10321889
Reduced:	FO2N5C23H25 (1)
Stoich.:	AB2C5D23E25 (1)
Weight, g/mol:	457.193233
ΔH_f, kcal/mol:	-15.25
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866865
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-chloro-2-(morpholin-4-ylmethyl)phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=C(C=C(C=C4)F)[N+]#N

DOS

IR

Vibrations