Geometry & MOs

Info

ID:

167470

PubChem CID:

74832488

Reduced:

PN4F12H52C62 (1)

Stoich.:

AB4C12D52E62 (1)

Weight, g/mol:

337.142641

ΔHf, kcal/mol:

-479.32

Dipole, Da:

21.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.956515

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C1C(N[P+]2(N1)NC(C(N2)(C3=CC=C(C=C3)C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)C6=CC=C(C=C6)C(F)(F)F)C(C)C)(C7=CC=C(C=C7)C8=CC=C(C=C8)C(F)(F)F)C9=CC=C(C=C9)C1=CC=C(C=C1)C(F)(F)F

DOS

IR

Vibrations