Geometry & MOs

Info

ID:

424868

PubChem CID:

135124280

Reduced:

BrF3O5N6C31H32 (1)

Stoich.:

AB3C5D6E31F32 (1)

Weight, g/mol:

590.1641

ΔHf, kcal/mol:

-180.06

Dipole, Da:

11.71

IP(EA), eV:

 -8.87(-0.75)

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)Br)CN(CC2=CC(=CC=C2)N3C(=C(C=N3)C(=O)O)[C@@H]4C[C@H]4C5=CN(N=N5)C)C6CC6.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations