Geometry & MOs

Info

ID:

180863

PubChem CID:

76696666

Reduced:

N6O6C29H32 (1)

Stoich.:

A6B6C29D32 (1)

Weight, g/mol:

406.258006

ΔHf, kcal/mol:

-150.8

Dipole, Da:

2.52

IP(EA), eV:

 -8.72(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[3-hydroxy-1-[3-(methylamino)propyl]piperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=CN2C1=NC(=C2)C3CCCN3C(=O)C(C(C(=O)NC(C)C4=CC=C(C=C4)N5C=CC=N5)O)O

DOS

IR

Vibrations