Geometry & MOs

Info

ID:

166396

PubChem CID:

74683653

Reduced:

ClO3N4H18C20 (1)

Stoich.:

AB3C4D18E20 (1)

Weight, g/mol:

325.170274

ΔHf, kcal/mol:

-15.68

Dipole, Da:

4.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.087840

Charge, e:

 0

Chem-info

IUPAC name:

5-(3,4-dimethylphenyl)-7-(2-fluorophenyl)-1,2,3,5,6,7-hexahydrotetrazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC3=C(C2=O)C=C(N3C)C(=O)NC4=C(C=CC(=C4)Cl)OC

DOS

IR

Vibrations