Geometry & MOs

Info

ID:

448933

PubChem CID:

135294571

Reduced:

S2F6N11C40H45 (1)

Stoich.:

A2B6C11D40E45 (1)

Weight, g/mol:

360.090165

ΔHf, kcal/mol:

-186.09

Dipole, Da:

9.86

IP(EA), eV:

 -8.58(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[2-chloro-5-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]formamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(C2(C1)CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(N=CC=C4)C(F)(F)F)C=NC5CCC6(C5)CCN(CC6)C7=CN=C(C(=N7)N)SC8=C(N=CC=C8)C(F)(F)F

DOS

IR

Vibrations