Geometry & MOs

Info

ID:

162405

PubChem CID:

57394565

Reduced:

Cl3N5O5C33H36 (1)

Stoich.:

A3B5C5D33E36 (1)

Weight, g/mol:

662.287113

ΔHf, kcal/mol:

-140.12

Dipole, Da:

7.19

IP(EA), eV:

 -9.32(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)N3[C@H](CNCC3=O)C(=O)N(CC4=C(C=CC(=C4)CCC(=O)NC)Cl)C5CC5)Cl

DOS

IR

Vibrations