Geometry & MOs

Info

ID:

57517

PubChem CID:

22401402

Reduced:

O5N6H50C51 (1)

Stoich.:

A5B6C50D51 (1)

Weight, g/mol:

496.258674

ΔHf, kcal/mol:

-2.34

Dipole, Da:

5.67

IP(EA), eV:

 -8.74(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2Z)-2-[2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-ylidene]acetate

Drug info:

PubChemData

Smile

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN(N=N5)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)/C(=C/C(=O)OC(C)OC(=O)OCC)/CCCC2

DOS

IR

Vibrations