Geometry & MOs

Info

ID:

435832

PubChem CID:

135192530

Reduced:

ClF2O3N9C31H34 (1)

Stoich.:

AB2C3D9E31F34 (1)

Weight, g/mol:

646.25715

ΔHf, kcal/mol:

-91.37

Dipole, Da:

3.66

IP(EA), eV:

 -8.18(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-10-[4-[2-(1-benzylpyrazol-4-yl)-5-chlorophenyl]-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=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(C)(C)O)\N)N

DOS

IR

Vibrations