Geometry & MOs

Info

ID:	300490
PubChem CID:	121352929
Reduced:	OF3H11C13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	442.19288
ΔH_f, kcal/mol:	-150.76
Dipole, Da:	4.88
IP(EA), eV:	-8.84(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5R,7S)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

Drug info:

PubChemData

Smile

CCOC1=C(C(=C2C(=C1)C=CC(=C2F)C)F)F

DOS

IR

Vibrations