Geometry & MOs

Info

ID:	166749
PubChem CID:	74728655
Reduced:	ClFO2N3C24H28 (1)
Stoich.:	ABC2D3E24F28 (1)
Weight, g/mol:	488.11849
ΔH_f, kcal/mol:	-80.16
Dipole, Da:	5.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.052823
Charge, e:	-1

Chem-info

IUPAC name:

4-[5-(4-bromophenyl)-3-(8-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)C2=CC=C(C=C2)Cl)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations