Geometry & MOs

Info

ID:

44900

PubChem CID:

10506444

Reduced:

O3C36H52 (1)

Stoich.:

A3B36C52 (1)

Weight, g/mol:

533.163711

ΔHf, kcal/mol:

-181.59

Dipole, Da:

2.93

IP(EA), eV:

 -9.49(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,8R)-N-[4-(diethoxyphosphorylmethyl)phenyl]-5-oxo-6-propan-2-yl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxamide

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@@H]4[C@@]([C@H]3CC[C@]12C)(CC[C@@H](C4(C)C)OC(=O)C5=CC=CC=C5)C

DOS

IR

Vibrations