Geometry & MOs

Info

ID:

230015

PubChem CID:

87569876

Reduced:

O3C11H12 (2)

Stoich.:

A3B11C12 (2)

Weight, g/mol:

591.115726

ΔHf, kcal/mol:

-232.99

Dipole, Da:

0.94

IP(EA), eV:

 -8.33(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[6-chloro-2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoropyridin-3-yl]-formylamino] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)C3(C4=CC(=C(C=C4O)O)O)C5=CC(=C(C=C5O)O)O

DOS

IR

Vibrations