Geometry & MOs

Info

ID:

229116

PubChem CID:

87566990

Reduced:

O2F6N7C24H29 (1)

Stoich.:

A2B6C7D24E29 (1)

Weight, g/mol:

486.105931

ΔHf, kcal/mol:

-289.02

Dipole, Da:

5.01

IP(EA), eV:

 -8.63(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;dihydrochloride

Drug info:

PubChemData

Smile

CC(C)N1CCN(CC1)C2=CC=CC(=C2C3=NC4=C(C=C3)C(N(C(N4OC(=O)C(F)(F)F)N)C)N)C(F)(F)F

DOS

IR

Vibrations