Geometry & MOs

Info

ID:	133311
PubChem CID:	51507193
Reduced:	BrNSO5H16C19 (1)
Stoich.:	ABCD5E16F19 (1)
Weight, g/mol:	413.16608
ΔH_f, kcal/mol:	-147.14
Dipole, Da:	3.04
IP(EA), eV:	-8.82(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)COC(=O)C[C@@H]2C(=O)NC3=CC=CC=C3S2)Br

DOS

IR

Vibrations