Geometry & MOs

Info

ID:	441374
PubChem CID:	135234424
Reduced:	ON9H27C28 (1)
Stoich.:	AB9C27D28 (1)
Weight, g/mol:	310.19328
ΔH_f, kcal/mol:	162.82
Dipole, Da:	7.09
IP(EA), eV:	-8.78(-2.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methylpropyl)-5-prop-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

Drug info:

PubChemData

Smile

CC(C)(C)CC(NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C/4\N=C5C(=CC=NC5=N4)C6=CC=NC=C6)/NN3)O

DOS

IR

Vibrations