Geometry & MOs

Info

ID:	184594
PubChem CID:	77181456
Reduced:	SO2F5N5H20C22 (1)
Stoich.:	AB2C5D5E20F22 (1)
Weight, g/mol:	431.242021
ΔH_f, kcal/mol:	-224.25
Dipole, Da:	7.22
IP(EA), eV:	-9.22(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(aminomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

Drug info:

PubChemData

Smile

CC(C(F)(F)F)NS(=O)(=O)C1=CN=C(N=C1)C2=C(C3=C(N2CC4CC4)C=C(C=C3)CC(F)F)C#N

DOS

IR

Vibrations