Geometry & MOs

Info

ID:	298950
PubChem CID:	117664431
Reduced:	ON5C16H21 (1)
Stoich.:	AB5C16D21 (1)
Weight, g/mol:	343.200825
ΔH_f, kcal/mol:	-10.31
Dipole, Da:	2.45
IP(EA), eV:	-8.53(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[(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-hydroxybutan-1-one

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CN2)C(=N1)N[C@@H]3C[C@@H]4CC(=O)N(C[C@@H]4C3)C

DOS

IR

Vibrations