Geometry & MOs

Info

ID:

425525

PubChem CID:

135126616

Reduced:

N3O6C25H31 (1)

Stoich.:

A3B6C25D31 (1)

Weight, g/mol:

588.251875

ΔHf, kcal/mol:

-205.82

Dipole, Da:

5.94

IP(EA), eV:

 -9.57(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-ethyl-2-[[5-[1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-isocyanato-2-methylpropyl]-2-methylphenyl]methyl]-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide

Drug info:

PubChemData

Smile

CCN1C2=C(CC3(CCOCC3)CNC2=O)C(=N1)CC(C)COC(=O)C4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations