Geometry & MOs

Info

ID:	134014
PubChem CID:	51625731
Reduced:	ON7C26H36 (1)
Stoich.:	AB7C26D36 (1)
Weight, g/mol:	461.290309
ΔH_f, kcal/mol:	100.25
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.983579
Charge, e:	0

Chem-info

IUPAC name:

4-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)[C@@H](C2=NN=NN2C[C@@H]3CCCO3)N4CC[NH+](CC4)CC5=CC=CC=C5

DOS

IR

Vibrations