Geometry & MOs

Info

ID:

424838

PubChem CID:

135124150

Reduced:

ON2C9H9 (2)

Stoich.:

AB2C9D9 (2)

Weight, g/mol:

587.256626

ΔHf, kcal/mol:

-22.32

Dipole, Da:

3.24

IP(EA), eV:

 -8.43(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-ethyl-2-[[5-[(1S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-isocyanato-2-methylpropyl]-2-methylphenyl]methyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)O)NC2=CC(=C(C=C2N)N)NC3=CC(=CC=C3)O

DOS

IR

Vibrations