Geometry & MOs

Info

ID:	449982
PubChem CID:	135302949
Reduced:	F2N3O4C10H11 (1)
Stoich.:	A2B3C4D10E11 (1)
Weight, g/mol:	416.196074
ΔH_f, kcal/mol:	-184.33
Dipole, Da:	4.23
IP(EA), eV:	-10.52(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8S)-N-[(2S)-2-(3-cyanophenyl)-2-hydroxyethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

Drug info:

PubChemData

Smile

COC(=O)C(ON1[C@@H]2CC[C@H](N(C2)C1=O)C#N)(F)F

DOS

IR

Vibrations