Geometry & MOs

Info

ID:	174437
PubChem CID:	75763993
Reduced:	BrClOSN3C16H16 (1)
Stoich.:	ABCDE3F16G16 (1)
Weight, g/mol:	476.125337
ΔH_f, kcal/mol:	82.98
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.933611
Charge, e:	-2

Chem-info

IUPAC name:

2-(1-adamantyl)-2-[[4-(carboxylatomethyl)-3-oxo-1,4-benzoxazin-7-yl]sulfonylamino]acetate

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)Cl)[NH+](C)CC2=NC(=NO2)C3=CC(=CS3)Br

DOS

IR

Vibrations