Geometry & MOs

Info

ID:	418898
PubChem CID:	135107091
Reduced:	NO2C10H12 (2)
Stoich.:	AB2C10D12 (2)
Weight, g/mol:	348.148535
ΔH_f, kcal/mol:	-116.99
Dipole, Da:	8.24
IP(EA), eV:	-8.55(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-5-fluorobenzonitrile

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C=CC(=C2CN3C[C@@H]4COC[C@H](C3)NC4=O)OC

DOS

IR

Vibrations