Geometry & MOs

Info

ID:	138860
PubChem CID:	52435436
Reduced:	N2O4C15H15 (1)
Stoich.:	A2B4C15D15 (1)
Weight, g/mol:	431.122501
ΔH_f, kcal/mol:	-56.89
Dipole, Da:	6.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780354
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=NN(C(=O)C=C2)CCC(=O)[O-]

DOS

IR

Vibrations