Geometry & MOs

Info

ID:

320824

PubChem CID:

126663773

Reduced:

SN2H44C55 (1)

Stoich.:

AB2C44D55 (1)

Weight, g/mol:

309.15896

ΔHf, kcal/mol:

194.48

Dipole, Da:

1.16

IP(EA), eV:

 -7.73(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[5-[6-(methylamino)-5-prop-2-enylpyrimidin-4-yl]-1,3-oxazol-2-yl]hex-3-enenitrile

Drug info:

PubChemData

Smile

CC1=C(C(C2=C1C=CC(=C2)N3C4=C(C=C(C=C4)C5=CC6=C(C=C5)N(C7=C6C=C8C(=C7)C9=CC=CC=C9S8)C1=CC=CC=C1)C(C1=CC=CC=C13)(C)C)(C)C)/C=C\C=C

DOS

IR

Vibrations