Geometry & MOs

Info

ID:

417776

PubChem CID:

135102719

Reduced:

O6N7C40H47 (1)

Stoich.:

A6B7C40D47 (1)

Weight, g/mol:

341.089937

ΔHf, kcal/mol:

-176.97

Dipole, Da:

11.0

IP(EA), eV:

 -8.49(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5S)-3-(1-benzoxepine-4-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CN(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)C)C)CC2=CC=CC=C2)C(=O)C3=CNC4=CC=CC=C43)C5=CC=CC=C5

DOS

IR

Vibrations