Geometry & MOs

Info

ID:

161850

PubChem CID:

57392842

Reduced:

ClFN4O4C32H34 (1)

Stoich.:

ABC4D4E32F34 (1)

Weight, g/mol:

622.272212

ΔHf, kcal/mol:

-129.56

Dipole, Da:

6.65

IP(EA), eV:

 -9.18(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1N(CC2=C(C=CC(=C2)CNCCF)Cl)C(=O)[C@H]3CNCC(=O)N3C4=CC=C(C=C4)COC(=O)C5=CC=CC=C5

DOS

IR

Vibrations