Geometry & MOs

Info

ID:

228607

PubChem CID:

87565405

Reduced:

O2F6N7C23H25 (1)

Stoich.:

A2B6C7D23E25 (1)

Weight, g/mol:

547.213042

ΔHf, kcal/mol:

-324.81

Dipole, Da:

13.03

IP(EA), eV:

 -8.45(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2,4-diamino-7-[2-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrido[2,3-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=CC=CC(=C2C3=NC4=C(C=C3)C(=NC(=N4)N)NC)C(F)(F)F.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations