Geometry & MOs

Info

ID:

161119

PubChem CID:

57390827

Reduced:

NSO3H19C23 (1)

Stoich.:

ABC3D19E23 (1)

Weight, g/mol:

674.287113

ΔHf, kcal/mol:

-26.75

Dipole, Da:

4.12

IP(EA), eV:

 -8.83(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations