Geometry & MOs

Info

ID:	251947
PubChem CID:	103108020
Reduced:	BrO2N5C12H16 (1)
Stoich.:	AB2C5D12E16 (1)
Weight, g/mol:	293.056719
ΔH_f, kcal/mol:	2.67
Dipole, Da:	3.41
IP(EA), eV:	-9.64(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=NN(C(=C1Br)CN2C=C(N=N2)C(=O)OC)CC

DOS

IR

Vibrations