Geometry & MOs

Info

ID:

139420

PubChem CID:

52528318

Reduced:

FON3C22H23 (1)

Stoich.:

ABC3D22E23 (1)

Weight, g/mol:

387.209282

ΔHf, kcal/mol:

9.96

Dipole, Da:

6.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.115620

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-benzylpiperidin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylpropan-1-one

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3=CC=CC4=CC=CC=C43)F

DOS

IR

Vibrations