Geometry & MOs

Info

ID:

432334

PubChem CID:

135172467

Reduced:

SO8N9C62H73 (1)

Stoich.:

AB8C9D62E73 (1)

Weight, g/mol:

533.220909

ΔHf, kcal/mol:

-171.93

Dipole, Da:

5.03

IP(EA), eV:

 -8.23(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-(N'-ethenylcarbamimidoyl)-2-[(2S)-1-ethenylsulfonylpiperidin-2-yl]-1-methylimidazol-4-yl]-3-methyl-N-pyridin-2-ylbenzamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCCCCN6CCN(CC6)CCOC7=C8COC/C=C/COCC9=CC(=CC=C9)C1=NC(=NC=C1)NC(=C8)C=C7

DOS

IR

Vibrations