Geometry & MOs

Info

ID:	71641
PubChem CID:	48415147
Reduced:	ON2C15H22 (1)
Stoich.:	AB2C15D22 (1)
Weight, g/mol:	359.148121
ΔH_f, kcal/mol:	10.84
Dipole, Da:	3.09
IP(EA), eV:	-8.79(0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(4-but-3-ynylpiperazine-1-carbonyl)-5-nitrobenzoate

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CCC=CC2

DOS

IR

Vibrations