Geometry & MOs

Info

ID:	27806
PubChem CID:	823684
Reduced:	ON2C13H18 (1)
Stoich.:	AB2C13D18 (1)
Weight, g/mol:	306.99564
ΔH_f, kcal/mol:	-34.83
Dipole, Da:	3.43
IP(EA), eV:	-9.92(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-bromo-1-oxido-2-phenyl-6,7-dihydro-5H-benzotriazol-1-ium-4-one

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)NCC2=CC=NC=C2

DOS

IR

Vibrations