Geometry & MOs

Info

ID:	39372
PubChem CID:	8140507
Reduced:	SO3N4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	400.156912
ΔH_f, kcal/mol:	-14.29
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986879
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)CNS(=O)(=O)C2=CC=CC=C2C#N

DOS

IR

Vibrations