Geometry & MOs

Info

ID:

135372

PubChem CID:

51862687

Reduced:

N3O3C22H25 (1)

Stoich.:

A3B3C22D25 (1)

Weight, g/mol:

468.128983

ΔHf, kcal/mol:

-72.6

Dipole, Da:

1.27

IP(EA), eV:

 -8.75(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

Drug info:

PubChemData

Smile

C1CCN(C1)[C@@H](CNC(=O)CN2C(=O)COC3=CC=CC=C32)C4=CC=CC=C4

DOS

IR

Vibrations