Geometry & MOs

Info

ID:	172611
PubChem CID:	75529729
Reduced:	SO5N6C14H16 (1)
Stoich.:	AB5C6D14E16 (1)
Weight, g/mol:	331.139528
ΔH_f, kcal/mol:	-67.07
Dipole, Da:	10.07
IP(EA), eV:	-9.62(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-acetyl-N-[4-methyl-1-(trifluoromethoxy)pentan-2-yl]benzamide

Drug info:

PubChemData

Smile

COC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2N3C(=NN=N3)SC4=NC=CC=N4

DOS

IR

Vibrations