Geometry & MOs

Info

ID:

187591

PubChem CID:

77595339

Reduced:

F2O4N9C36H43 (1)

Stoich.:

A2B4C9D36E43 (1)

Weight, g/mol:

643.359451

ΔHf, kcal/mol:

-163.33

Dipole, Da:

5.97

IP(EA), eV:

 -8.62(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-[2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea

Drug info:

PubChemData

Smile

CC(C)N1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5C6CC(C5COC6)F)N7C8CC(C7COC8)F

DOS

IR

Vibrations