Geometry & MOs

Info

ID:

299126

PubChem CID:

117671856

Reduced:

N5O9C48H75 (1)

Stoich.:

A5B9C48D75 (1)

Weight, g/mol:

421.236542

ΔHf, kcal/mol:

-429.34

Dipole, Da:

4.35

IP(EA), eV:

 -8.68(0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]-2-methyl-N-(oxolan-3-yl)benzamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C(C)C)N(C)CCC3=CC=C(C=C3)O

DOS

IR

Vibrations