Geometry & MOs

Info

ID:	217927
PubChem CID:	85088601
Reduced:	ON4C26H28 (1)
Stoich.:	AB4C26D28 (1)
Weight, g/mol:	412.19196
ΔH_f, kcal/mol:	60.35
Dipole, Da:	10.03
IP(EA), eV:	-9.16(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 6,8-dihydroxy-2-methyl-9-(4-methylphenyl)sulfinyl-3-oxononanoate

Drug info:

PubChemData

Smile

CC1=CC(=NN1C)C(=O)NC(=C(C#N)C2=CC=C(C=C2)CC3=CC=CC=C3)C(C)(C)C

DOS

IR

Vibrations