Geometry & MOs

Info

ID:

435766

PubChem CID:

135192365

Reduced:

ClFON5C13H13 (1)

Stoich.:

ABCD5E13F13 (1)

Weight, g/mol:

650.202001

ΔHf, kcal/mol:

-4.52

Dipole, Da:

8.78

IP(EA), eV:

 -8.99(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-10-[4-[5-chloro-2-[3-(trifluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)C2=CC(=O)N=CN2)N(/C=C(/CF)\N)N

DOS

IR

Vibrations