Geometry & MOs

Info

ID:	71587
PubChem CID:	48415080
Reduced:	ClN3O3C15H16 (1)
Stoich.:	AB3C3D15E16 (1)
Weight, g/mol:	310.063968
ΔH_f, kcal/mol:	25.78
Dipole, Da:	4.27
IP(EA), eV:	-9.2(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(2,3-dichlorophenyl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations