Geometry & MOs

Info

ID:	160497
PubChem CID:	57309845
Reduced:	SO4C7H8 (1)
Stoich.:	AB4C7D8 (1)
Weight, g/mol:	539.066836
ΔH_f, kcal/mol:	-134.28
Dipole, Da:	4.59
IP(EA), eV:	-10.67(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S,5S)-5-[(2-hydroxy-5-sulfophenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioic S-acid

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CS(=O)(=O)C1

DOS

IR

Vibrations