Geometry & MOs

Info

ID:	69315
PubChem CID:	46530651
Reduced:	OS2N4H18C19 (1)
Stoich.:	AB2C4D18E19 (1)
Weight, g/mol:	356.188212
ΔH_f, kcal/mol:	87.78
Dipole, Da:	6.04
IP(EA), eV:	-8.88(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-prop-2-ynylpropanamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CC=C2)CSC3=NN=CN3CCC4=CC=CS4

DOS

IR

Vibrations