Geometry & MOs

Info

ID:	330534
PubChem CID:	127247941
Reduced:	ClO3N5C14H20 (1)
Stoich.:	AB3C5D14E20 (1)
Weight, g/mol:	341.130633
ΔH_f, kcal/mol:	-97.09
Dipole, Da:	2.91
IP(EA), eV:	-9.67(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC(C1)C(=O)NC)C(=O)CN2C=C(C=N2)Cl

DOS

IR

Vibrations