Geometry & MOs

Info

ID:	298911
PubChem CID:	117664312
Reduced:	O2N5C18H19 (1)
Stoich.:	A2B5C18D19 (1)
Weight, g/mol:	271.179696
ΔH_f, kcal/mol:	-13.67
Dipole, Da:	8.4
IP(EA), eV:	-8.88(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@H](CNC1)NC2=NC(=NC=C2)C3=CNC4=C3C=C(C=C4)C(=O)O

DOS

IR

Vibrations