Geometry & MOs

Info

ID:

162406

PubChem CID:

57394566

Reduced:

ClN4O6C36H43 (1)

Stoich.:

AB4C6D36E43 (1)

Weight, g/mol:

636.227011

ΔHf, kcal/mol:

-179.24

Dipole, Da:

2.81

IP(EA), eV:

 -8.71(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)CCC1=CC(=C(C=C1)Cl)CN(C2CC2)C(=O)[C@H]3CNCC(=O)N3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5OC

DOS

IR

Vibrations