Geometry & MOs

Info

ID:	280138
PubChem CID:	103847125
Reduced:	BrOSN2C14H17 (1)
Stoich.:	ABCD2E14F17 (1)
Weight, g/mol:	108.057515
ΔH_f, kcal/mol:	-9.4
Dipole, Da:	2.75
IP(EA), eV:	-8.45(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

hept-1-en-6-yn-3-one

Drug info:

PubChemData

Smile

CC(C(CO)SC)NC1=NC=CC2=C1C=CC=C2Br

DOS

IR

Vibrations