Geometry & MOs

Info

ID:	151799
PubChem CID:	56310608
Reduced:	O2N6C25H26 (1)
Stoich.:	A2B6C25D26 (1)
Weight, g/mol:	444.188544
ΔH_f, kcal/mol:	38.12
Dipole, Da:	5.18
IP(EA), eV:	-9.4(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-methylphenyl)-1-[4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC(=O)NC3=C(C=NN3C4=CC=CC=C4)C#N

DOS

IR

Vibrations