Geometry & MOs

Info

ID:

81184

PubChem CID:

49854441

Reduced:

NO12C25H47 (2)

Stoich.:

AB12C25D47 (2)

Weight, g/mol:

391.091452

ΔHf, kcal/mol:

-1154.87

Dipole, Da:

6.99

IP(EA), eV:

 -8.61(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[5-fluoro-2-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

DOS

IR

Vibrations