Geometry & MOs

Info

ID:

424900

PubChem CID:

135124371

Reduced:

O3N4C13H18 (1)

Stoich.:

A3B4C13D18 (1)

Weight, g/mol:

710.336273

ΔHf, kcal/mol:

-39.18

Dipole, Da:

5.76

IP(EA), eV:

 -8.81(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(dimethylamino)-N-[(1S)-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-yl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CN1C=C(N=N1)C2CC2C(=O)/C(=C\N(C)C)/C(=O)OC

DOS

IR

Vibrations