Geometry & MOs

Info

ID:	71300
PubChem CID:	48414590
Reduced:	SN3O3C22H31 (1)
Stoich.:	AB3C3D22E31 (1)
Weight, g/mol:	392.221226
ΔH_f, kcal/mol:	-51.69
Dipole, Da:	2.37
IP(EA), eV:	-9.15(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-but-3-ynylpiperazine-1-carbonyl)-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one

Drug info:

PubChemData

Smile

CN(C1CCCCC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations