Geometry & MOs

Info

ID:

418460

PubChem CID:

135104928

Reduced:

N7O7C37H45 (1)

Stoich.:

A7B7C37D45 (1)

Weight, g/mol:

306.149891

ΔHf, kcal/mol:

-214.88

Dipole, Da:

4.09

IP(EA), eV:

 -9.38(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN=C(C=N1)C(=O)N2C[C@@H]3[C@@H](C2)NC(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)COC4=CC=CC3=C4)CO)CCC(C)C)CC5=CC=CC=C5

DOS

IR

Vibrations