Geometry & MOs

Info

ID:

192860

PubChem CID:

78321558

Reduced:

FS2N7O11C32H35 (1)

Stoich.:

AB2C7D11E32F35 (1)

Weight, g/mol:

560.277199

ΔHf, kcal/mol:

-329.79

Dipole, Da:

23.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.148843

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(C4)(CC5)CNC(=O)C(=O)C6=CC(=C(C(=C6)F)O)O)C(=O)O

DOS

IR

Vibrations