Geometry & MOs

Info

ID:	120776
PubChem CID:	50744109
Reduced:	ClON6C27H29 (1)
Stoich.:	ABC6D27E29 (1)
Weight, g/mol:	476.189151
ΔH_f, kcal/mol:	76.77
Dipole, Da:	7.93
IP(EA), eV:	-8.15(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chlorophenyl)methyl]-9-[4-(2-fluorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCN(CC2)C3=C4CCCCC4=NC5=NC(=NN35)CC6=CC=C(C=C6)Cl

DOS

IR

Vibrations