Geometry & MOs

Info

ID:

231683

PubChem CID:

87574443

Reduced:

SO3N4F6H13C19 (1)

Stoich.:

AB3C4D6E13F19 (1)

Weight, g/mol:

156.042259

ΔHf, kcal/mol:

-313.91

Dipole, Da:

6.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.978427

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyloxypent-3-ynoic acid

Drug info:

PubChemData

Smile

CC1=C(C=NC=C1C(F)(F)F)N2CC[N+](C2=O)(C3=CC4=C(C=C3)N=CS4)OC(=O)C(F)(F)F

DOS

IR

Vibrations