Geometry & MOs

Info

ID:	177568
PubChem CID:	76199575
Reduced:	FN4O4C25H33 (1)
Stoich.:	AB4C4D25E33 (1)
Weight, g/mol:	429.172228
ΔH_f, kcal/mol:	-186.15
Dipole, Da:	4.74
IP(EA), eV:	-9.5(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol

Drug info:

PubChemData

Smile

CCCNC(=O)N(C)CC1C(CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)C(C)CO)C

DOS

IR

Vibrations