Geometry & MOs

Info

ID:

429579

PubChem CID:

135169628

Reduced:

OSF3N10H13C19 (1)

Stoich.:

ABC3D10E13F19 (1)

Weight, g/mol:

437.157578

ΔHf, kcal/mol:

32.83

Dipole, Da:

10.64

IP(EA), eV:

 -9.0(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-methyl-4-[4-[(1E,2Z,4Z,7E,9Z)-10-methyl-1,2,5,6-tetrazacycloundeca-2,4,7,9,11-pentaen-8-yl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)N2C(=C(C=N2)C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)C#N)C(F)(F)F)SN)N

DOS

IR

Vibrations