Geometry & MOs

Info

ID:	48271
PubChem CID:	10538517
Reduced:	SN2O2C12H12 (1)
Stoich.:	AB2C2D12E12 (1)
Weight, g/mol:	248.141244
ΔH_f, kcal/mol:	34.23
Dipole, Da:	5.58
IP(EA), eV:	-9.26(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(3-methoxyphenyl)propyl]pentane-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C2=C(C=CN=C12)SC)C)[N+](=O)[O-]

DOS

IR

Vibrations