Geometry & MOs

Info

ID:	330449
PubChem CID:	127247853
Reduced:	N3O4C16H27 (1)
Stoich.:	A3B4C16D27 (1)
Weight, g/mol:	327.109817
ΔH_f, kcal/mol:	-218.36
Dipole, Da:	2.81
IP(EA), eV:	-9.69(0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-acetyl-4-[2-(4-chloropyrazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC(C1)C(=O)N)C(=O)CC2(CCCCC2)O

DOS

IR

Vibrations