Geometry & MOs

Info

ID:

162290

PubChem CID:

57394199

Reduced:

ClN3O5C35H42 (1)

Stoich.:

AB3C5D35E42 (1)

Weight, g/mol:

636.227011

ΔHf, kcal/mol:

-133.88

Dipole, Da:

7.85

IP(EA), eV:

 -8.78(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCCC1=CC(=C(C=C1)Cl)CN(C2CC2)C(=O)[C@H]3CNCC(=O)N3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5

DOS

IR

Vibrations