Geometry & MOs

Info

ID:

132907

PubChem CID:

51444815

Reduced:

BrF2O4N6H8C15 (1)

Stoich.:

AB2C4D6E8F15 (1)

Weight, g/mol:

479.147705

ΔHf, kcal/mol:

-19.35

Dipole, Da:

7.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.918679

Charge, e:

 -1

Chem-info

IUPAC name:

5-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC(=NC=C2)NC(=C3C(=C(N=N3)[N+](=O)[O-])Br)[O-])OC(F)F

DOS

IR

Vibrations