Geometry & MOs

Info

ID:

312505

PubChem CID:

126606064

Reduced:

F2O2N7C44H47 (1)

Stoich.:

A2B2C7D44E47 (1)

Weight, g/mol:

522.1179

ΔHf, kcal/mol:

-35.3

Dipole, Da:

7.14

IP(EA), eV:

 -9.06(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(4-bromocyclohexa-1,5-dien-1-yl)cyclobutyl]-2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1=CN(C2=NC=C(N=C12)C(=N)C3=C(C=CC(=C3)OC(F)F)NCCCC(C)(C)N)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations