Geometry & MOs

Info

ID:	124900
PubChem CID:	50901815
Reduced:	ClN2O4C9H11 (1)
Stoich.:	AB2C4D9E11 (1)
Weight, g/mol:	238.150701
ΔH_f, kcal/mol:	-101.85
Dipole, Da:	4.78
IP(EA), eV:	-10.52(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2,3-dideuterio-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

Drug info:

PubChemData

Smile

CNC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O.Cl

DOS

IR

Vibrations