Geometry & MOs

Info

ID:	70337
PubChem CID:	48413210
Reduced:	FSN2O3C15H19 (1)
Stoich.:	ABC2D3E15F19 (1)
Weight, g/mol:	361.146013
ΔH_f, kcal/mol:	-82.97
Dipole, Da:	5.85
IP(EA), eV:	-8.86(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-but-3-ynylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC#C)F

DOS

IR

Vibrations