Geometry & MOs

Info

ID:

329214

PubChem CID:

126732172

Reduced:

N6O8C39H60 (1)

Stoich.:

A6B8C39D60 (1)

Weight, g/mol:

556.15465

ΔHf, kcal/mol:

-383.7

Dipole, Da:

7.33

IP(EA), eV:

 -9.28(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3R)-3-[2-amino-7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxybenzimidazol-1-yl]azepane-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCC(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](C1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)CO

DOS

IR

Vibrations