Geometry & MOs

Info

ID:	421419
PubChem CID:	135115957
Reduced:	N2O2C21H28 (1)
Stoich.:	A2B2C21D28 (1)
Weight, g/mol:	396.161599
ΔH_f, kcal/mol:	-92.16
Dipole, Da:	2.79
IP(EA), eV:	-9.77(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-chloro-6-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(oxan-3-yl)ethanone

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CO1)NC(=O)C23CC4CC(C2)CC(C4)C3)CC5=CC=NC=C5

DOS

IR

Vibrations