Geometry & MOs

Info

ID:	330450
PubChem CID:	127247854
Reduced:	ClO3N5C13H18 (1)
Stoich.:	AB3C5D13E18 (1)
Weight, g/mol:	327.114983
ΔH_f, kcal/mol:	-100.03
Dipole, Da:	1.21
IP(EA), eV:	-9.59(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations