Geometry & MOs

Info

ID:	71742
PubChem CID:	48415301
Reduced:	SN3O3C17H23 (1)
Stoich.:	AB3C3D17E23 (1)
Weight, g/mol:	394.21689
ΔH_f, kcal/mol:	-39.49
Dipole, Da:	3.26
IP(EA), eV:	-9.02(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone

Drug info:

PubChemData

Smile

CN(CC(=O)N1CCN(CC1)CCC#C)S(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations