Geometry & MOs

Info

ID:

435823

PubChem CID:

135192505

Reduced:

ClO2F4N8C30H31 (1)

Stoich.:

AB2C4D8E30F31 (1)

Weight, g/mol:

600.18073

ΔHf, kcal/mol:

-167.97

Dipole, Da:

3.71

IP(EA), eV:

 -8.44(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-10-[4-[5-chloro-2-(3-chlorophenyl)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

CC1CCCC(C2=CC(=CC=C2)/C(=N\C(F)F)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)N(/C=C(/C(F)F)\N)N

DOS

IR

Vibrations