Geometry & MOs

Info

ID:	79690
PubChem CID:	49829994
Reduced:	SN3O5H16C20 (1)
Stoich.:	AB3C5D16E20 (1)
Weight, g/mol:	408.171893
ΔH_f, kcal/mol:	-56.6
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781125
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 3-(methylsulfamoyl)benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C=NNC3=NC(=O)C(S3)CC(=O)[O-]

DOS

IR

Vibrations