Geometry & MOs

Info

ID:

428593

PubChem CID:

135167722

Reduced:

N5O6C44H55 (1)

Stoich.:

A5B6C44D55 (1)

Weight, g/mol:

615.378455

ΔHf, kcal/mol:

-210.8

Dipole, Da:

5.37

IP(EA), eV:

 -8.47(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(3-piperazin-1-ylpropoxy)phenyl]benzamide

Drug info:

PubChemData

Smile

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)OCCCN5CCN(CC5)C(=O)OCC6=CC=CC=C6

DOS

IR

Vibrations