Geometry & MOs

Info

ID:

167310

PubChem CID:

74807454

Reduced:

N3O5C30H38 (1)

Stoich.:

A3B5C30D38 (1)

Weight, g/mol:

519.273321

ΔHf, kcal/mol:

-154.81

Dipole, Da:

2.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756753

Charge, e:

 0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-6-[(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)methyl]-2-oxopiperidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(CC[NH+]2CC3CCC(C(=O)N3)C(=O)NCC4=CC5=C(C=C4)OCO5)(C6=CC=CC=C6)O

DOS

IR

Vibrations