Geometry & MOs

Info

ID:	309262
PubChem CID:	126541358
Reduced:	N2C9H12 (1)
Stoich.:	A2B9C12 (1)
Weight, g/mol:	523.181078
ΔH_f, kcal/mol:	38.67
Dipole, Da:	2.37
IP(EA), eV:	-9.46(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[N-[3-(4-methylsulfonylpiperazin-1-yl)propylsulfonyl]anilino]methyl]benzoate

Drug info:

PubChemData

Smile

CCC(=C)C1=NC=C(C=N1)C

DOS

IR

Vibrations