Geometry & MOs

Info

ID:	309506
PubChem CID:	126546699
Reduced:	O2N6C9H16 (1)
Stoich.:	A2B6C9D16 (1)
Weight, g/mol:	352.167459
ΔH_f, kcal/mol:	-53.76
Dipole, Da:	4.02
IP(EA), eV:	-9.54(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7aS)-7a-[2-(4-phenylmethoxyphenyl)ethyl]-3a,4,6,7-tetrahydro-1,3-benzodioxol-5-one

Drug info:

PubChemData

Smile

CC1=NC(=NC(=N1)NCCN)NCCC(=O)O

DOS

IR

Vibrations