Geometry & MOs

Info

ID:	401692
PubChem CID:	135052147
Reduced:	BrO6C11H15 (1)
Stoich.:	AB6C11D15 (1)
Weight, g/mol:	353.137556
ΔH_f, kcal/mol:	-272.76
Dipole, Da:	5.23
IP(EA), eV:	-10.3(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[(4-methoxyphenyl)methyl]-5-phenoxytriazole-4-carboxylate

Drug info:

PubChemData

Smile

CC(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)Br)OC(=O)C)OC(=O)C

DOS

IR

Vibrations