Geometry & MOs

Info

ID:	396228
PubChem CID:	135027769
Reduced:	PO2C12H24 (1)
Stoich.:	AB2C12D24 (1)
Weight, g/mol:	271.105587
ΔH_f, kcal/mol:	-135.72
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757229
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(3aR,5S)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxy-N-prop-2-ynylacetamide

Drug info:

PubChemData

Smile

C1CCCCCC(CCCCC1)[P+](=O)O

DOS

IR

Vibrations