Geometry & MOs

Info

ID:	187138
PubChem CID:	77534560
Reduced:	SF3N3O4C43H46 (1)
Stoich.:	AB3C3D4E43F46 (1)
Weight, g/mol:	327.219829
ΔH_f, kcal/mol:	-251.71
Dipole, Da:	5.38
IP(EA), eV:	-8.33(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,4-dimethyl-4-(2H-pyridin-1-yl)pentan-2-yl] 2-phenylpropanoate

Drug info:

PubChemData

Smile

CCC(CC)(CC1=C(C2=C(N1CC3=CC=C(C=C3)C4=NC=C(C=C4)C(F)(F)F)C=CC(=C2)OC(C5CC6=CC=CC=C6N5)C(=O)C)SC(C)(C)C)C(=O)O

DOS

IR

Vibrations