Geometry & MOs

Info

ID:	403261
PubChem CID:	135059432
Reduced:	BrN2O4H11C13 (1)
Stoich.:	AB2C4D11E13 (1)
Weight, g/mol:	401.0375
ΔH_f, kcal/mol:	-6.04
Dipole, Da:	6.26
IP(EA), eV:	-9.91(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-bromo-5-(4-methoxyphenyl)triazol-1-yl]methyl]benzoate

Drug info:

PubChemData

Smile

C1CC(=C(/C(=N/O)/C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])Br

DOS

IR

Vibrations