Geometry & MOs

Info

ID:	401971
PubChem CID:	135053634
Reduced:	BrN2O2H21C29 (1)
Stoich.:	AB2C2D21E29 (1)
Weight, g/mol:	296.17763
ΔH_f, kcal/mol:	41.54
Dipole, Da:	6.43
IP(EA), eV:	-8.98(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-dodeca-1,3-diynylbenzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=C(C(=C(N2)C3=CC=CC=C3)C4=CC=NC=C4)C(=O)C5=C(C=CC(=C5)Br)O

DOS

IR

Vibrations