Geometry & MOs

Info

ID:

162103

PubChem CID:

57393628

Reduced:

O9N10C54H72 (1)

Stoich.:

A9B10C54D72 (1)

Weight, g/mol:

337.122655

ΔHf, kcal/mol:

-190.37

Dipole, Da:

4.64

IP(EA), eV:

 -8.0(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-1-[1-[(4-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-hydroxy-3-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=C4C=C(C=CN4N=C3)OCCOCCOCCOCCOC5=CC6=C(C=NN6C=C5)C(=O)NCCCCN7CCN(CC7)C8=CC=CC=C8OC

DOS

IR

Vibrations