Geometry & MOs

Info

ID:	442258
PubChem CID:	135250857
Reduced:	PSN3O7C15H22 (1)
Stoich.:	ABC3D7E15F22 (1)
Weight, g/mol:	301.19026
ΔH_f, kcal/mol:	-347.16
Dipole, Da:	7.29
IP(EA), eV:	-9.62(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4,4a,5,6,8-octahydro-2,7-naphthyridin-1-ol

Drug info:

PubChemData

Smile

CC1=NC(=O)N(C=C1)[C@H]2C([C@H]3[C@H](S2)COP(=O)(O3)N[C@@H](C)COC(=O)C)O

DOS

IR

Vibrations