Geometry & MOs

Info

ID:	174321
PubChem CID:	75751502
Reduced:	SN2O4C19H27 (1)
Stoich.:	AB2C4D19E27 (1)
Weight, g/mol:	390.136176
ΔH_f, kcal/mol:	-139.97
Dipole, Da:	12.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.018245
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(methanesulfonamidomethyl)piperidin-1-ium-1-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)OC(=O)C=C2C[NH+]3CCCCC3CNS(=O)(=O)C

DOS

IR

Vibrations