Geometry & MOs

Info

ID:	174917
PubChem CID:	75832293
Reduced:	FON5C19H25 (1)
Stoich.:	ABC5D19E25 (1)
Weight, g/mol:	360.20873
ΔH_f, kcal/mol:	4.74
Dipole, Da:	2.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128333
Charge, e:	1

Chem-info

IUPAC name:

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[(3-fluorophenyl)methyl]-(oxolan-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1F)[NH+](C)CC(=O)N2CCN(CC2)C3=NC=CN=C3

DOS

IR

Vibrations