Geometry & MOs

Info

ID:	154020
PubChem CID:	56313380
Reduced:	FON2C12H13 (2)
Stoich.:	ABC2D12E13 (2)
Weight, g/mol:	409.191403
ΔH_f, kcal/mol:	-79.22
Dipole, Da:	4.98
IP(EA), eV:	-8.94(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCCN(CC3)CC4=CC=CC=C4F)F

DOS

IR

Vibrations