Geometry & MOs

Info

ID:	425455
PubChem CID:	135126381
Reduced:	INO2F3H11C15 (1)
Stoich.:	ABC2D3E11F15 (1)
Weight, g/mol:	386.074799
ΔH_f, kcal/mol:	-186.74
Dipole, Da:	5.2
IP(EA), eV:	-8.98(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,4R,5S)-4-(2-fluoro-5-formylphenyl)-1-(fluoromethyl)-4-methyl-8,8-dioxo-8lambda6-thia-3-azabicyclo[3.2.1]oct-2-en-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)OC(F)(F)F)I

DOS

IR

Vibrations