Geometry & MOs

Info

ID:

124960

PubChem CID:

50905274

Reduced:

N13O15C69H121 (1)

Stoich.:

A13B15C69D121 (1)

Weight, g/mol:

479.214624

ΔHf, kcal/mol:

-773.43

Dipole, Da:

5.47

IP(EA), eV:

 -9.0(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,3-difluorobenzoate

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N2CC(C[C@@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CO)C)OC(=O)N3CCN(CC3)C(C)C

DOS

IR

Vibrations