Geometry & MOs

Info

ID:

299541

PubChem CID:

117687411

Reduced:

ON3H45C59 (1)

Stoich.:

AB3C45D59 (1)

Weight, g/mol:

259.099063

ΔHf, kcal/mol:

413.45

Dipole, Da:

5.76

IP(EA), eV:

 -8.12(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-azido-2-(tert-butylsulfanylmethyl)-2-methyl-3-oxopropanoate

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C3=NC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC6=C5OC7=CC=CC=C67)C8=C1/C=C(\C(=C)/C=C\C=C/C8)/N(C9=CC=CC=C9)C1=CC2=CC=CC=C2C=C1)C

DOS

IR

Vibrations