Geometry & MOs

Info

ID:	39975
PubChem CID:	8143324
Reduced:	SCl2N2O3H16C18 (1)
Stoich.:	AB2C2D3E16F18 (1)
Weight, g/mol:	388.127286
ΔH_f, kcal/mol:	-91.71
Dipole, Da:	5.13
IP(EA), eV:	-9.0(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations