Geometry & MOs

Info

ID:

424983

PubChem CID:

135124715

Reduced:

F3N3O9C35H36 (1)

Stoich.:

A3B3C9D35E36 (1)

Weight, g/mol:

628.283175

ΔHf, kcal/mol:

-455.82

Dipole, Da:

6.24

IP(EA), eV:

 -9.04(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyano-N-[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]acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@]4([C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)CCCNC(=O)C(F)(F)F

DOS

IR

Vibrations