Geometry & MOs

Info

ID:	153303
PubChem CID:	56312483
Reduced:	FN3O3C28H28 (1)
Stoich.:	AB3C3D28E28 (1)
Weight, g/mol:	400.26384
ΔH_f, kcal/mol:	-93.93
Dipole, Da:	5.88
IP(EA), eV:	-8.98(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-tert-butyl-5-propan-2-ylpyrazol-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CC(=CC=C2)NC(=O)C3CC4=CC=CC=C4O3)CC5=CC=CC=C5F

DOS

IR

Vibrations