Geometry & MOs

Info

ID:

326179

PubChem CID:

126686957

Reduced:

ClFION6C22H27 (1)

Stoich.:

ABCDE6F22G27 (1)

Weight, g/mol:

448.17898

ΔHf, kcal/mol:

-16.56

Dipole, Da:

5.83

IP(EA), eV:

 -8.06(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

prop-2-enyl 3-[[[2-(4-chloro-2,9-diazatricyclo[4.3.0.07,9]nona-3,5-dien-7-yl)-5-fluoro-1,4-dihydropyrimidin-6-yl]amino]methyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1CCN([C@H](C1)CNC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)CI)C(=O)CCCCl

DOS

IR

Vibrations