Geometry & MOs

Info

ID:

326155

PubChem CID:

126686788

Reduced:

N3O30C51H97 (1)

Stoich.:

A3B30C51D97 (1)

Weight, g/mol:

546.04043

ΔHf, kcal/mol:

-1384.95

Dipole, Da:

9.06

IP(EA), eV:

 -9.46(0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3R)-1-(3-bromophenyl)sulfanylpiperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine

Drug info:

PubChemData

Smile

C[C@@H](C([C@@H](C(CO)OCOCCOCCOCCNC(=O)CCOCC(C)(COCCC(=O)NCCOCCOCCO[C@@H]1[C@@H](C([C@@H](C(O1)CO)O)O)O)COCCC(=O)NCCOCCOCCO[C@@H]2[C@@H](C([C@@H](C(O2)CO)O)O)O)O)O)O

DOS

IR

Vibrations