Geometry & MOs

Info

ID:	232798
PubChem CID:	87577060
Reduced:	SCl2N2O6H26C29 (2)
Stoich.:	AB2C2D6E26F29 (2)
Weight, g/mol:	252.102941
ΔH_f, kcal/mol:	-434.78
Dipole, Da:	10.42
IP(EA), eV:	-8.81(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chloropiperazin-1-yl)-3-phenylpropan-1-one

Drug info:

Smile

CC1(CC2=C(C(=O)C1)C(=C(N2)C=C3C4=C(C=CC(=C4)S(=O)(=O)CC5=C(C=CC=C5Cl)Cl)NC3=O)CCC(=O)O)C.CC1(CC2=C(C(=O)C1)C(=C(N2)/C=C\3/C4=C(C=CC(=C4)S(=O)(=O)CC5=C(C=CC=C5Cl)Cl)NC3=O)CCC(=O)O)C

DOS

IR

Vibrations