Geometry & MOs

Info

ID:	367487
PubChem CID:	127324819
Reduced:	ClO2N6C17H21 (1)
Stoich.:	AB2C6D17E21 (1)
Weight, g/mol:	395.232125
ΔH_f, kcal/mol:	-26.93
Dipole, Da:	1.67
IP(EA), eV:	-9.13(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-oxo-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethyl]azepan-2-one

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=C1C(=O)NN2C)C)CNC(=O)CN3C(=C(C(=N3)C)Cl)C

DOS

IR

Vibrations