Geometry & MOs

Info

ID:

16447

PubChem CID:

469347

Reduced:

N4O7H32C33 (1)

Stoich.:

A4B7C32D33 (1)

Weight, g/mol:

596.227099

ΔHf, kcal/mol:

-47.32

Dipole, Da:

2.89

IP(EA), eV:

 -9.58(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-nitrophenyl)methyl]-1,3-diazepan-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=CC=C5)O)O

DOS

IR

Vibrations