Geometry & MOs

Info

ID:

326233

PubChem CID:

126687210

Reduced:

ClFON6C24H24 (1)

Stoich.:

ABCD6E24F24 (1)

Weight, g/mol:

462.205863

ΔHf, kcal/mol:

11.91

Dipole, Da:

9.19

IP(EA), eV:

 -7.87(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1R,2R)-2-[amino-[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanehydrazide

Drug info:

PubChemData

Smile

C1CC[C@@H]([C@H](C1)NC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl)NC(=O)C5=CC=CC=C5

DOS

IR

Vibrations