Geometry & MOs

Info

ID:	209500
PubChem CID:	80680332
Reduced:	BrNSO2C9H18 (1)
Stoich.:	ABCD2E9F18 (1)
Weight, g/mol:	274.142976
ΔH_f, kcal/mol:	-106.98
Dipole, Da:	5.4
IP(EA), eV:	-9.07(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzoate

Drug info:

PubChemData

Smile

CS(=O)(=O)CCCN1CCCC(C1)Br

DOS

IR

Vibrations