Geometry & MOs

Info

ID:	300568
PubChem CID:	121360548
Reduced:	FSO5N6C30H45 (1)
Stoich.:	ABC5D6E30F45 (1)
Weight, g/mol:	244.086622
ΔH_f, kcal/mol:	-289.12
Dipole, Da:	5.89
IP(EA), eV:	-8.83(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3E,5E)-8-chloro-3-ethyl-6-methyl-7-oxoocta-3,5-dienoate

Drug info:

PubChemData

Smile

CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]([C@H](N2CCC[C@H]2C(=O)N1)C(=O)NC(C)(C)C)CSC3=CC=CC(=C3)F)CCC(=O)N

DOS

IR

Vibrations