Geometry & MOs

Info

ID:	298931
PubChem CID:	117664402
Reduced:	O2C21H24 (1)
Stoich.:	A2B21C24 (1)
Weight, g/mol:	338.185509
ΔH_f, kcal/mol:	-23.73
Dipole, Da:	2.24
IP(EA), eV:	-8.78(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methyl-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CC(=C)CCC1=C(C=C(C=C1OC)/C=C/C2=CC=CC=C2)OC

DOS

IR

Vibrations