Geometry & MOs

Info

ID:

432279

PubChem CID:

135172412

Reduced:

BrN2O2C15H16 (2)

Stoich.:

AB2C2D15E16 (2)

Weight, g/mol:

528.259737

ΔHf, kcal/mol:

-65.91

Dipole, Da:

3.8

IP(EA), eV:

 -8.39(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-(N'-ethenylcarbamimidoyl)-2-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-1-methylimidazol-4-yl]-N-pyrimidin-4-ylbenzamide

Drug info:

PubChemData

Smile

CCOC1=CC(C2=C3C1(C4=NC(C(N4C(=O)N3CCN2CCO)C5=CC=C(C=C5)Br)C6=CC=C(C=C6)Br)C)OC

DOS

IR

Vibrations