Geometry & MOs

Info

ID:	47396
PubChem CID:	10532296
Reduced:	N7O8C31H53 (1)
Stoich.:	A7B8C31D53 (1)
Weight, g/mol:	652.485546
ΔH_f, kcal/mol:	-343.74
Dipole, Da:	8.71
IP(EA), eV:	-9.66(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-dodecoxyphenyl)-3-[4-(4-dodecylphenyl)phenyl]propane-1,3-dione

Drug info:

PubChemData

Smile

COCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[C@H](CO)O)NC2=NC=NC3=C2NC=N3)O)O

DOS

IR

Vibrations