Geometry & MOs

Info

ID:

378932

PubChem CID:

134228449

Reduced:

ClO2F3N7H23C26 (1)

Stoich.:

AB2C3D7E23F26 (1)

Weight, g/mol:

545.231744

ΔHf, kcal/mol:

-7.16

Dipole, Da:

4.55

IP(EA), eV:

 -7.46(-1.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 5-[5-amino-4-carbamoyl-3-[1-[(2-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azocane-1-carboxylate

Drug info:

PubChemData

Smile

CC#CC(=O)N1CC2C3[C@]2(C1)C[C@H]3N4C(=C(C(=N4)C5=CN(N=C5)CC6=C(C(=CC=C6)C(F)(F)F)Cl)C(=O)N)N

DOS

IR

Vibrations