Geometry & MOs

Info

ID:

317975

PubChem CID:

126648122

Reduced:

N5C21H21 (1)

Stoich.:

A5B21C21 (1)

Weight, g/mol:

602.292677

ΔHf, kcal/mol:

115.5

Dipole, Da:

5.32

IP(EA), eV:

 -9.17(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[5-formyl-2-[3-[7-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methyl]carbamate

Drug info:

PubChemData

Smile

C1C2=C(CC1(CN)C3=CC=CC(=C3)C4C5C=CNC5=NC=N4)N=CC=C2

DOS

IR

Vibrations