Geometry & MOs

Info

ID:

429845

PubChem CID:

135169898

Reduced:

O2F3N6H15C21 (1)

Stoich.:

A2B3C6D15E21 (1)

Weight, g/mol:

521.1653

ΔHf, kcal/mol:

-87.49

Dipole, Da:

8.0

IP(EA), eV:

 -9.03(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-3-[2-(1-aminoethenyl)quinolin-4-yl]imino-2-(aminomethylidene)-4,4-difluoro-N-[5-phosphanyl-6-(triazol-2-yl)pyridin-3-yl]pentanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=N1)NC(=O)/C(=C/N)/C(=NC2=CN=CC3=CC=CC=C32)C(F)(F)F)C#N

DOS

IR

Vibrations