Geometry & MOs

Info

ID:	80641
PubChem CID:	49835702
Reduced:	BBrKOH3F6C7 (1)
Stoich.:	ABCDE3F6G7 (1)
Weight, g/mol:	463.224435
ΔH_f, kcal/mol:	-512.2
Dipole, Da:	9.31
IP(EA), eV:	-9.68(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[1-(4-fluorophenyl)ethyl]-4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

Drug info:

PubChemData

Smile

[B-](C1=CC(=CC(=C1)Br)OC(F)(F)F)(F)(F)F.[K+]

DOS

IR

Vibrations