Geometry & MOs

Info

ID:

299534

PubChem CID:

117687306

Reduced:

FN3H44C62 (1)

Stoich.:

AB3C44D62 (1)

Weight, g/mol:

310.12388

ΔHf, kcal/mol:

224.47

Dipole, Da:

7.59

IP(EA), eV:

 -8.1(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(tert-butylsulfanylmethyl)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=C(C=C(C=C5F)C6=CC=CC=C6)C7=CC=CC=C7)C8=C1C=C(C9=CC=CC=C98)N(C1=CC=CC=C1)C1=CC=C(C=C1)C#N)C

DOS

IR

Vibrations