Geometry & MOs

Info

ID:

446906

PubChem CID:

135278697

Reduced:

SN4O5C21H27 (1)

Stoich.:

AB4C5D21E27 (1)

Weight, g/mol:

523.287115

ΔHf, kcal/mol:

-114.99

Dipole, Da:

2.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.175115

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1Z,3E)-4-(4-ethylpiperazin-1-yl)-1-(methylideneamino)penta-1,3-dienyl]-5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CNC2=[N+]1OC)C3=C(N=CC(=C3)CNS(=O)(=O)C)OC4CCOCC4

DOS

IR

Vibrations