Geometry & MOs

Info

ID:

440455

PubChem CID:

135230432

Reduced:

S3O5N21C55H55 (1)

Stoich.:

A3B5C21D55E55 (1)

Weight, g/mol:

675.180793

ΔHf, kcal/mol:

311.52

Dipole, Da:

20.9

IP(EA), eV:

 -8.77(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[4-methoxy-6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]pyridin-3-yl]-1-(1-methyltetrazol-5-yl)-2-(pyrimidin-4-ylmethylsulfanyl)benzimidazole

Drug info:

PubChemData

Smile

CC1=C(C=CN=C1CSC2=NC3=C(N2C4=NN=NN4C)C=CC(=C3)C5=CN=C(C(=C5OC)OC)CSC6=NC7=C(N6C8=NN=NN8C)C=CC(=C7)CC9=CN=C(C(=C9OC)C)CSC1=NC2=CC=CC=C2N1C1=NN=NN1C)OCCCOC

DOS

IR

Vibrations