Geometry & MOs

Info

ID:

184607

PubChem CID:

77182556

Reduced:

F3O3N11C35H40 (1)

Stoich.:

A3B3C11D35E40 (1)

Weight, g/mol:

459.295788

ΔHf, kcal/mol:

-106.81

Dipole, Da:

5.79

IP(EA), eV:

 -8.55(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[4-(2-methoxyethyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(N=N1)C2CC(C(C2O)OC(=O)C(F)(F)F)N3C=NC4=C(N=C(N=C43)NCCN5CCCCC5)NCC(C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations