Geometry & MOs

Info

ID:

378929

PubChem CID:

134228445

Reduced:

F2O2N9C24H33 (1)

Stoich.:

A2B2C9D24E33 (1)

Weight, g/mol:

545.231744

ΔHf, kcal/mol:

-78.54

Dipole, Da:

7.24

IP(EA), eV:

 -8.75(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1N2C(N(N=N2)C)O)NC3=NC=C(C(=N3)N[C@@H]4C[C@@H]5CCCN5C(C4)(C)C)F)F)O

DOS

IR

Vibrations