Geometry & MOs

Info

ID:	128139
PubChem CID:	51032360
Reduced:	ClNO3H20C24 (1)
Stoich.:	ABC3D20E24 (1)
Weight, g/mol:	338.05176
ΔH_f, kcal/mol:	-46.41
Dipole, Da:	4.46
IP(EA), eV:	-8.94(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 6-(4-bromophenyl)-6-hydroxyhex-3-ynoate

Drug info:

PubChemData

Smile

COC(C1=CC=CC=C1)N2C3=C(C=C(C=C3)Cl)C(=C2C4=CC=CC=C4)C(=O)OC

DOS

IR

Vibrations