Geometry & MOs

Info

ID:

442952

PubChem CID:

135257073

Reduced:

ClOSN7C21H26 (1)

Stoich.:

ABCD7E21F26 (1)

Weight, g/mol:

438.162723

ΔHf, kcal/mol:

30.9

Dipole, Da:

5.05

IP(EA), eV:

 -8.54(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[4-[(E)-dimethylaminomethylideneamino]-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

Drug info:

PubChemData

Smile

C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(N4C3=CN=C4)SC5=C(C(=NC=C5)N)Cl)C)CO1)N

DOS

IR

Vibrations