Geometry & MOs

Info

ID:

82517

PubChem CID:

49856126

Reduced:

SO4N5C32H39 (1)

Stoich.:

AB4C5D32E39 (1)

Weight, g/mol:

415.294725

ΔHf, kcal/mol:

-73.86

Dipole, Da:

7.69

IP(EA), eV:

 -8.99(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N-diethyl-2-[(2R)-2-[(1S,3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]propoxy]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H](C[C@@H]1N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=CC=C4)[C@@H](C)COCC(=O)NCC5=CC=CC=C5

DOS

IR

Vibrations