Geometry & MOs

Info

ID:	298912
PubChem CID:	117664316
Reduced:	N5C15H21 (1)
Stoich.:	A5B15C21 (1)
Weight, g/mol:	333.160103
ΔH_f, kcal/mol:	57.97
Dipole, Da:	2.16
IP(EA), eV:	-8.42(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1[C@H](C[C@H]2[C@H]1CNC2)N(C)C3=NC=NC4=C3C=CN4

DOS

IR

Vibrations