Geometry & MOs

Info

ID:

435816

PubChem CID:

135192496

Reduced:

ClON6H13C14 (1)

Stoich.:

ABC6D13E14 (1)

Weight, g/mol:

650.232078

ΔHf, kcal/mol:

85.7

Dipole, Da:

2.77

IP(EA), eV:

 -8.61(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-10-[4-[5-chloro-2-[1-(4-fluorophenyl)pyrazol-4-yl]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

COC1=NC=NC(=C1)C2=C(C=CC(=C2)Cl)N(/C=C(/C#N)\N)N

DOS

IR

Vibrations