Geometry & MOs

Info

ID:

424910

PubChem CID:

135124407

Reduced:

O3N5C33H37 (1)

Stoich.:

A3B5C33D37 (1)

Weight, g/mol:

561.277361

ΔHf, kcal/mol:

-5.39

Dipole, Da:

5.73

IP(EA), eV:

 -9.08(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-amine

Drug info:

PubChemData

Smile

CCC[C@@H]1CCCCN1C(=O)C2=CC=CC(=C2)C3=CC(=CC=C3)N4C=CC(=C4[C@@H]5C[C@H]5C6=CN(N=N6)C)C(=O)OC

DOS

IR

Vibrations