Geometry & MOs

Info

ID:

231341

PubChem CID:

87573506

Reduced:

N9O10C59H79 (1)

Stoich.:

A9B10C59D79 (1)

Weight, g/mol:

371.056977

ΔHf, kcal/mol:

-346.86

Dipole, Da:

6.83

IP(EA), eV:

 -8.23(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-chloro-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)[C@H]4[C@H]([C@@H]([C@@H](N4C5=CC=C(C=C5)C(C)(C)C)C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)OCCOC)OCCOC)NC(=O)O

DOS

IR

Vibrations