Geometry & MOs

Info

ID:	298960
PubChem CID:	117664455
Reduced:	NO4C21H23 (1)
Stoich.:	AB4C21D23 (1)
Weight, g/mol:	315.20591
ΔH_f, kcal/mol:	-111.17
Dipole, Da:	3.59
IP(EA), eV:	-9.22(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=C)CCC1=C(C=C(C(=C1O)C(=O)OC)/C=C/C2=CC=NC=C2)OC

DOS

IR

Vibrations