Geometry & MOs

Info

ID:	48685
PubChem CID:	11110501
Reduced:	BrO2C17H21 (1)
Stoich.:	AB2C17D21 (1)
Weight, g/mol:	337.036856
ΔH_f, kcal/mol:	-87.35
Dipole, Da:	5.89
IP(EA), eV:	-9.56(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-methyl-3-oxo-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)-1H-pyrazole-2-carboxylate

Drug info:

PubChemData

Smile

C1CCC(=C(C1)CC23CCC(=O)C=C2CCCC3=O)Br

DOS

IR

Vibrations