Geometry & MOs

Info

ID:

424353

PubChem CID:

135122326

Reduced:

ClO3N6C21H21 (1)

Stoich.:

AB3C6D21E21 (1)

Weight, g/mol:

538.279135

ΔHf, kcal/mol:

-18.38

Dipole, Da:

4.89

IP(EA), eV:

 -9.11(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 4-(morpholine-4-carbonyl)benzoate

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H](CC(=O)O)NC1=NC(=NC(=C1)C2=CC=CO2)C3=CNC4=NC=C(N=C34)Cl

DOS

IR

Vibrations