Geometry & MOs

Info

ID:	413108
PubChem CID:	135086052
Reduced:	SO2N4H26C27 (1)
Stoich.:	AB2C4D26E27 (1)
Weight, g/mol:	231.125929
ΔH_f, kcal/mol:	114.82
Dipole, Da:	6.49
IP(EA), eV:	-8.54(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[but-3-ynyl(methyl)amino]benzoate

Drug info:

PubChemData

Smile

CCCC/C=C\C1=CC=CC=C1N(C#CC2=CC=CC=C2N=[N+]=[N-])S(=O)(=O)C3=CC=C(C=C3)C

DOS

IR

Vibrations