Geometry & MOs

Info

ID:	424984
PubChem CID:	135124723
Reduced:	SO4N6C34H40 (1)
Stoich.:	AB4C6D34E40 (1)
Weight, g/mol:	140.08373
ΔH_f, kcal/mol:	-53.79
Dipole, Da:	3.65
IP(EA), eV:	-9.2(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,5S)-2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)CC#N)C

DOS

IR

Vibrations