Geometry & MOs

Info

ID:

180103

PubChem CID:

76577997

Reduced:

O3N4C38H44 (1)

Stoich.:

A3B4C38D44 (1)

Weight, g/mol:

676.266125

ΔHf, kcal/mol:

19.88

Dipole, Da:

8.44

IP(EA), eV:

 -8.8(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-[[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoic acid

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)CC(CCC2=CC=C(C=C2)C3NNNN3)C=CC4=CC=CC=C4OCCCCCC5=CC=CC=C5

DOS

IR

Vibrations