Geometry & MOs

Info

ID:

410986

PubChem CID:

135083790

Reduced:

FON2C12H14 (1)

Stoich.:

ABC2D12E14 (1)

Weight, g/mol:

215.036462

ΔHf, kcal/mol:

-47.19

Dipole, Da:

5.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.085531

Charge, e:

 0

Chem-info

IUPAC name:

methyl (E)-3-(carbamoylamino)-2-cyano-3-methylsulfanylprop-2-enoate

Drug info:

PubChemData

Smile

CC\1(CC(=O)N/[N+]1=C\C2=CC=C(C=C2)F)C

DOS

IR

Vibrations