Geometry & MOs

Info

ID:	398782
PubChem CID:	135035391
Reduced:	O6H14C17 (1)
Stoich.:	A6B14C17 (1)
Weight, g/mol:	562.069142
ΔH_f, kcal/mol:	-175.96
Dipole, Da:	5.49
IP(EA), eV:	-8.52(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3aS)-5-(4-methylphenyl)sulfonyl-6-oxo-7-(trifluoromethylsulfonyloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-2-yl] acetate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1/C=C/C(=O)OC=CC2=CC(=C(C=C2)O)O)O)O

DOS

IR

Vibrations