Geometry & MOs

Info

ID:	318222
PubChem CID:	126649720
Reduced:	ON8C21H24 (1)
Stoich.:	AB8C21D24 (1)
Weight, g/mol:	983.41907
ΔH_f, kcal/mol:	111.23
Dipole, Da:	5.19
IP(EA), eV:	-9.01(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[1-[[3-[3-(3-chlorophenyl)piperazin-1-yl]phenyl]methyl]pyrazol-4-yl]methyl]-3,6-ditrityltriazolo[4,5-b]pyridin-5-amine

Drug info:

PubChemData

Smile

C1C[C@@H](NC1)COC2=CC=CC(=C2)CN3C=C(C=N3)CC4=CC(=NC5=NNN=C45)N

DOS

IR

Vibrations