Geometry & MOs

Info

ID:	380843
PubChem CID:	134971412
Reduced:	BrON3C18H18 (1)
Stoich.:	ABC3D18E18 (1)
Weight, g/mol:	294.146724
ΔH_f, kcal/mol:	23.75
Dipole, Da:	4.58
IP(EA), eV:	-8.26(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E,4S,5S)-4,5-dihydroxy-2-methyl-6-phenylmethoxyhex-2-enoate

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1)N(C)C(=O)CC2=CN(C3=CC=CC=C32)C)Br

DOS

IR

Vibrations