Geometry & MOs

Info

ID:

57515

PubChem CID:

22401400

Reduced:

O4N6C35H40 (1)

Stoich.:

A4B6C35D40 (1)

Weight, g/mol:

538.305624

ΔHf, kcal/mol:

-59.56

Dipole, Da:

4.55

IP(EA), eV:

 -8.77(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2E)-2-[6-propan-2-yl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-ylidene]acetate

Drug info:

PubChemData

Smile

CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)/C(=C/C(=O)OC(C)OC(=O)C6CCCCC6)/CCCC2

DOS

IR

Vibrations