Geometry & MOs

Info

ID:	390901
PubChem CID:	135001499
Reduced:	ClRuSN2O2C41H56 (1)
Stoich.:	ABCD2E2F41G56 (1)
Weight, g/mol:	280.109944
ΔH_f, kcal/mol:	21.11
Dipole, Da:	2.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.819185
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-formylphenyl)-2-phenylprop-2-enyl] acetate

Drug info:

PubChemData

Smile

CC.CC1=CC=C(C=C1)C(C)C.CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)[N-][C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)[NH-])C(C)C.Cl[Ru+2]

DOS

IR

Vibrations