Geometry & MOs

Info

ID:

161120

PubChem CID:

57390829

Reduced:

ClN4O6C37H43 (1)

Stoich.:

AB4C6D37E43 (1)

Weight, g/mol:

604.281633

ΔHf, kcal/mol:

-144.57

Dipole, Da:

4.54

IP(EA), eV:

 -8.61(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[[2-chloro-5-[2-(methylamino)ethyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)N3[C@H](CNCC3=O)C(=O)N(CC4=C(C=CC(=C4)CNC(=O)C5CC5)Cl)C6CC6

DOS

IR

Vibrations