Geometry & MOs

Info

ID:

424867

PubChem CID:

135124278

Reduced:

SF3O4N5C31H32 (1)

Stoich.:

AB3C4D5E31F32 (1)

Weight, g/mol:

704.15697

ΔHf, kcal/mol:

-187.41

Dipole, Da:

6.57

IP(EA), eV:

 -8.88(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(5-bromo-2-ethoxyphenyl)methyl-cyclopropylamino]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC[C@H]1CC2=C(C=CC(=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=CC(=CC=C3)N4C=CC(=C4[C@@H]5C[C@H]5C6=CN(N=N6)C)C(=O)OC

DOS

IR

Vibrations