Geometry & MOs

Info

ID:	414168
PubChem CID:	135087124
Reduced:	BOPC8H11 (1)
Stoich.:	ABCD8E11 (1)
Weight, g/mol:	227.115758
ΔH_f, kcal/mol:	82.95
Dipole, Da:	5.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754594
Charge, e:	0

Chem-info

IUPAC name:

(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonitrile

Drug info:

PubChemData

Smile

[B][P+](C)(CO)C1=CC=CC=C1

DOS

IR

Vibrations