Geometry & MOs

Info

ID:	153309
PubChem CID:	56312490
Reduced:	FO3N5C26H28 (1)
Stoich.:	AB3C5D26E28 (1)
Weight, g/mol:	410.191818
ΔH_f, kcal/mol:	-43.4
Dipole, Da:	11.41
IP(EA), eV:	-8.56(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2CCN(CC2)C3=C(N=C(O3)C4=CC=CO4)C#N)CC5=CC=CC=C5F

DOS

IR

Vibrations