Geometry & MOs

Info

ID:	406745
PubChem CID:	135078517
Reduced:	NSO3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	272.141245
ΔH_f, kcal/mol:	-98.9
Dipole, Da:	3.2
IP(EA), eV:	-9.14(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methylphenyl)methyl]-2-(3-oxobutyl)cyclopentane-1,3-dione

Drug info:

PubChemData

Smile

CC1=NC2=C(S1)C=CC(=C2)CC3(C(=O)CCC3=O)CCC(=O)C

DOS

IR

Vibrations