Geometry & MOs

Info

ID:

424573

PubChem CID:

135123185

Reduced:

SF3N5O5C41H42 (1)

Stoich.:

AB3C5D5E41F42 (1)

Weight, g/mol:

725.345835

ΔHf, kcal/mol:

-254.2

Dipole, Da:

3.19

IP(EA), eV:

 -9.02(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[4-[[3-methoxy-2,2-dimethyl-1-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(C=C3)C)CN4C[C@H](CC5=C(S4(=O)=O)C=CC(=C5)C(F)(F)F)C)[C@@H](C)C(=O)N6[C@@H](COC6=O)C7=CC=CC=C7)C)N=N1

DOS

IR

Vibrations