Geometry & MOs

Info

ID:	330535
PubChem CID:	127247942
Reduced:	ClFO2N3C16H21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	341.130633
ΔH_f, kcal/mol:	-123.51
Dipole, Da:	4.84
IP(EA), eV:	-9.32(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations