Geometry & MOs

Info

ID:	299040
PubChem CID:	117669627
Reduced:	SN3C11H13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	299.17461
ΔH_f, kcal/mol:	77.63
Dipole, Da:	4.14
IP(EA), eV:	-9.45(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CSC=C1C(CCC#N)(CCN)C#N

DOS

IR

Vibrations