Geometry & MOs

Info

ID:

310369

PubChem CID:

126579325

Reduced:

SN2O4C53H59 (1)

Stoich.:

AB2C4D53E59 (1)

Weight, g/mol:

466.093023

ΔHf, kcal/mol:

-54.13

Dipole, Da:

3.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.411538

Charge, e:

 0

Chem-info

IUPAC name:

1-methyl-4-[3-methyl-2-[[1-(2,3,4,6-tetrafluoro-5-phosphanylphenyl)pyrazol-3-yl]oxymethyl]phenyl]tetrazol-5-one

Drug info:

PubChemData

Smile

CCCCN\1C2=C3C(=C(C=C2)OCCCC)C=CC=C3/C1=C\C=C\4/CCC(=C4S(=O)(=O)C5=CC=CC=C5)/C=C/C6=[N+](C7=C8C6=CC=CC8=C(C=C7)OCCCC)CCCC

DOS

IR

Vibrations