Geometry & MOs

Info

ID:	122295
PubChem CID:	50801505
Reduced:	ON5C24H25 (1)
Stoich.:	AB5C24D25 (1)
Weight, g/mol:	496.258674
ΔH_f, kcal/mol:	72.37
Dipole, Da:	5.76
IP(EA), eV:	-8.6(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2=NN3C(=C4CCCCC4=NC3=N2)NC5=CC=CC=C5OC

DOS

IR

Vibrations