Geometry & MOs

Info

ID:	423543
PubChem CID:	135119702
Reduced:	N5C18H27 (1)
Stoich.:	A5B18C27 (1)
Weight, g/mol:	316.201159
ΔH_f, kcal/mol:	65.2
Dipole, Da:	2.96
IP(EA), eV:	-8.59(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CN(C)C1C[C@@H]2CC(C[C@@H]2C1)N(C)CC3=C4N=CC=CN4N=C3

DOS

IR

Vibrations