Geometry & MOs

Info

ID:	358325
PubChem CID:	127295870
Reduced:	N3O3C19H27 (1)
Stoich.:	A3B3C19D27 (1)
Weight, g/mol:	398.211804
ΔH_f, kcal/mol:	-106.18
Dipole, Da:	1.22
IP(EA), eV:	-9.56(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopentyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC(C1)CC(=O)N2CCCN(CC2)C(=O)COC3=CN=CC=C3

DOS

IR

Vibrations