Geometry & MOs

Info

ID:	245757
PubChem CID:	103023832
Reduced:	ClON3C13H14 (1)
Stoich.:	ABC3D13E14 (1)
Weight, g/mol:	235.168462
ΔH_f, kcal/mol:	9.38
Dipole, Da:	5.51
IP(EA), eV:	-9.02(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CN1C(=CC=N1)CCC(=O)C2=CC(=C(C=C2)N)Cl

DOS

IR

Vibrations