Geometry & MOs

Info

ID:	65043
PubChem CID:	29204381
Reduced:	N2O6C19H20 (1)
Stoich.:	A2B6C19D20 (1)
Weight, g/mol:	455.151492
ΔH_f, kcal/mol:	-141.17
Dipole, Da:	10.62
IP(EA), eV:	-9.35(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC

DOS

IR

Vibrations