Geometry & MOs

Info

ID:	330451
PubChem CID:	127247855
Reduced:	ClFO2N3C15H19 (1)
Stoich.:	ABC2D3E15F19 (1)
Weight, g/mol:	327.114983
ΔH_f, kcal/mol:	-124.33
Dipole, Da:	3.75
IP(EA), eV:	-9.43(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-acetyl-4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC(C1)C(=O)N)CC2=C(C=C(C=C2)F)Cl

DOS

IR

Vibrations