Geometry & MOs

Info

ID:

161754

PubChem CID:

57392548

Reduced:

O2N4C33H38 (1)

Stoich.:

A2B4C33D38 (1)

Weight, g/mol:

628.242803

ΔHf, kcal/mol:

-23.49

Dipole, Da:

1.14

IP(EA), eV:

 -8.36(-0.64)

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-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CCCN4CCC(CC4)C5=CC(=CC=C5)NC(=O)C

DOS

IR

Vibrations