Geometry & MOs

Info

ID:	165840
PubChem CID:	74604173
Reduced:	O2S2N3C20H29 (1)
Stoich.:	A2B2C3D20E29 (1)
Weight, g/mol:	412.145678
ΔH_f, kcal/mol:	-69.47
Dipole, Da:	6.2
IP(EA), eV:	-8.68(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

Drug info:

PubChemData

Smile

CCN(C1CCCCC1)C(=O)C(C)SCC2=NC(=O)C3C(=C(SC3=N2)C)C

DOS

IR

Vibrations