Geometry & MOs

Info

ID:

181340

PubChem CID:

76732554

Reduced:

ClFO3N4H21C25 (1)

Stoich.:

ABC3D4E21F25 (1)

Weight, g/mol:

498.203383

ΔHf, kcal/mol:

-29.48

Dipole, Da:

3.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757837

Charge, e:

 0

Chem-info

IUPAC name:

2-(3-chlorophenyl)-4-(methoxymethyl)-5-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3a,4,7,7a-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,6-dione

Drug info:

PubChemData

Smile

C1=CC(C(C=C1)Cl)N2C(=O)C3C(=CC(=O)[N+](=C3COC4=CC=C(C=C4)F)CC5=CN=CC=C5)N2

DOS

IR

Vibrations