Geometry & MOs

Info

ID:	441390
PubChem CID:	135234469
Reduced:	ClO2H19C22 (1)
Stoich.:	AB2C19D22 (1)
Weight, g/mol:	350.107357
ΔH_f, kcal/mol:	-4.74
Dipole, Da:	4.28
IP(EA), eV:	-9.08(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-prop-2-ynylcyclopentane-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C2C(=O)C[C@@H](C2=O)CC#C)C)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations