Geometry & MOs

Info

ID:	167087
PubChem CID:	74779043
Reduced:	ClN4C19H28 (1)
Stoich.:	AB4C19D28 (1)
Weight, g/mol:	357.14887
ΔH_f, kcal/mol:	47.94
Dipole, Da:	12.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777380
Charge, e:	0

Chem-info

IUPAC name:

1-acetyl-N-[[2-(2-fluorophenoxy)pyridin-3-yl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2CCC[NH+](C2)CC3=C(N(N=C3C)C)Cl)C

DOS

IR

Vibrations