Geometry & MOs

Info

ID:

44853

PubChem CID:

10506183

Reduced:

BrOCl2N4C23H23 (1)

Stoich.:

ABC2D4E23F23 (1)

Weight, g/mol:

522.0764

ΔHf, kcal/mol:

44.47

Dipole, Da:

3.58

IP(EA), eV:

 -8.8(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodo-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C(=O)NN2CCCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

DOS

IR

Vibrations