Geometry & MOs

Info

ID:

429701

PubChem CID:

135169752

Reduced:

F3N9H20C25 (1)

Stoich.:

A3B9C20D25 (1)

Weight, g/mol:

513.165556

ΔHf, kcal/mol:

73.03

Dipole, Da:

4.6

IP(EA), eV:

 -9.23(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-3-N-[(1E,3Z,7E,9E)-10-chloro-7-methyl-1,2,6-triazacycloundeca-3,5,7,9,11-pentaen-8-yl]-2-[N-(1-methylidene-2H-isoquinolin-5-yl)-C-(trifluoromethyl)carbonimidoyl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

CCC1=NN(N=C1)C2=C(C=C(C=N2)NC(=C)/C(=C/N)/C(=NC3=CC=CC4=C3C=CC=N4)C(F)(F)F)C#N

DOS

IR

Vibrations