Geometry & MOs

Info

ID:

161212

PubChem CID:

57391049

Reduced:

ClN4O5C33H35 (1)

Stoich.:

AB4C5D33E35 (1)

Weight, g/mol:

644.276548

ΔHf, kcal/mol:

-133.35

Dipole, Da:

10.96

IP(EA), eV:

 -9.08(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[[2-chloro-5-[2-(cyclopropylamino)-2-oxoethyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-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)COC(=O)C5=CC=CC=C5

DOS

IR

Vibrations