Geometry & MOs

Info

ID:	404845
PubChem CID:	135071397
Reduced:	BrO5C21H21 (1)
Stoich.:	AB5C21D21 (1)
Weight, g/mol:	272.141245
ΔH_f, kcal/mol:	-183.33
Dipole, Da:	2.18
IP(EA), eV:	-9.8(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(E)-1-(4-methoxyphenyl)pent-1-en-4-yn-3-yl] 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H](C[C@@H](O2)Br)OC(=O)C3=CC=C(C=C3)C

DOS

IR

Vibrations