Geometry & MOs

Info

ID:

418833

PubChem CID:

135106938

Reduced:

N5O8H29C30 (1)

Stoich.:

A5B8C29D30 (1)

Weight, g/mol:

422.187339

ΔHf, kcal/mol:

-163.02

Dipole, Da:

8.65

IP(EA), eV:

 -9.32(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

COC1=C2C=C(C=C1)C(=O)N[C@H]3CN(C[C@@H]3OC4=CC=C(CNC(=O)CO2)C=C4)C(=O)CCC5=NC(=NO5)C6=CC=CO6

DOS

IR

Vibrations