Geometry & MOs

Info

ID:

435772

PubChem CID:

135192374

Reduced:

ClFON5H11C12 (1)

Stoich.:

ABCD5E11F12 (1)

Weight, g/mol:

709.225196

ΔHf, kcal/mol:

5.58

Dipole, Da:

6.39

IP(EA), eV:

 -8.6(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-4-yl]-4-iminobut-2-enamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1N(/C=C\N)N)C2=CC(=O)N=CN2)F)Cl

DOS

IR

Vibrations