Geometry & MOs

Info

ID:	153808
PubChem CID:	56313123
Reduced:	FON3C23H26 (1)
Stoich.:	ABC3D23E26 (1)
Weight, g/mol:	394.08045
ΔH_f, kcal/mol:	-28.29
Dipole, Da:	3.08
IP(EA), eV:	-8.57(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CCN1C2=CC=CC=C2C=C1C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations