Geometry & MOs

Info

ID:	174710
PubChem CID:	75806485
Reduced:	O2N6C21H31 (1)
Stoich.:	A2B6C21D31 (1)
Weight, g/mol:	439.13054
ΔH_f, kcal/mol:	-1.04
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765964
Charge, e:	-1

Chem-info

IUPAC name:

1-(3-fluorophenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)NC(=O)C(=O)NCC(C2=CC=CC=C2)N3CC[NH+](CC3)C

DOS

IR

Vibrations