Geometry & MOs

Info

ID:

317950

PubChem CID:

126647969

Reduced:

NBr2O2C33H53 (1)

Stoich.:

AB2C2D33E53 (1)

Weight, g/mol:

475.240582

ΔHf, kcal/mol:

-162.23

Dipole, Da:

4.23

IP(EA), eV:

 -9.26(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[3-[7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-5,7-dihydrocyclopenta[c]pyridin-6-yl]methanamine

Drug info:

PubChemData

Smile

CCCCC(C)C1C(C(=O)N(C1=O)CC(CBr)Br)C(C)C(CCC)C(CC(C)(C)CCC)C2=CC=CC=C2

DOS

IR

Vibrations