Geometry & MOs

Info

ID:	414918
PubChem CID:	135087890
Reduced:	ClO2F3N3C15H15 (1)
Stoich.:	AB2C3D3E15F15 (1)
Weight, g/mol:	358.200491
ΔH_f, kcal/mol:	-174.58
Dipole, Da:	3.82
IP(EA), eV:	-9.17(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C3=C(C=C(C=N3)C(F)(F)F)Cl

DOS

IR

Vibrations