Geometry & MOs

Info

ID:	147333
PubChem CID:	53786989
Reduced:	SCl3N4O10H33C35 (1)
Stoich.:	AB3C4D10E33F35 (1)
Weight, g/mol:	241.110279
ΔH_f, kcal/mol:	-330.96
Dipole, Da:	6.08
IP(EA), eV:	-9.1(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-hydroxy-2-methylphenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC1([C@@](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)OC(=O)OCC4=CC=CC=C4)NC(=O)OCC(Cl)(Cl)Cl)(C(=O)OCC5=CC=CC=C5)NC=O)C

DOS

IR

Vibrations