Geometry & MOs

Info

ID:	420538
PubChem CID:	135113713
Reduced:	FO2N4C20H23 (1)
Stoich.:	AB2C4D20E23 (1)
Weight, g/mol:	320.155849
ΔH_f, kcal/mol:	-89.74
Dipole, Da:	6.97
IP(EA), eV:	-8.56(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-ethylbenzoyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CN(C[C@@H]2CCC(=O)N2)CC3=CC=CC=N3)F

DOS

IR

Vibrations