Geometry & MOs

Info

ID:	224064
PubChem CID:	85337742
Reduced:	SN5H21C24 (1)
Stoich.:	AB5C21D24 (1)
Weight, g/mol:	539.230823
ΔH_f, kcal/mol:	140.05
Dipole, Da:	2.44
IP(EA), eV:	-8.2(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-cyanophenyl)phenyl]-1-[2-(3,4-dimethylpiperazin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CN=C(N2)C(CC3=CNC4=CC=CC=C43)N=C(C5=CSC=C5)N

DOS

IR

Vibrations