Geometry & MOs

Info

ID:	186948
PubChem CID:	77508156
Reduced:	ClO3N4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	542.292677
ΔH_f, kcal/mol:	-57.26
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810621
Charge, e:	0

Chem-info

IUPAC name:

4-(4-cyclobutylpiperazin-1-yl)-N-[4,4-dimethyl-1-(6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-1-oxopentan-2-yl]benzamide

Drug info:

PubChemData

Smile

CCCCC[N+]1=C2C(=NC(=N2)Cl)C(=O)N(C1=O)CCCC3=CC(=CC=C3)OC

DOS

IR

Vibrations