Geometry & MOs

Info

ID:

392393

PubChem CID:

135015330

Reduced:

O13C33H40 (1)

Stoich.:

A13B33C40 (1)

Weight, g/mol:

470.141554

ΔHf, kcal/mol:

-527.13

Dipole, Da:

4.51

IP(EA), eV:

 -9.28(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methyl]urea

Drug info:

PubChemData

Smile

CC(=O)OCC1[C@@H]([C@@H](C[C@H](O1)OC2[C@H]3C(COC(O3)C4=CC=CC=C4)O[C@@H](C2OCC5=CC=CC=C5)OC)OC(=O)C)OC(=O)C

DOS

IR

Vibrations