Geometry & MOs

Info

ID:	183056
PubChem CID:	76972971
Reduced:	BrO2N3H14C16 (1)
Stoich.:	AB2C3D14E16 (1)
Weight, g/mol:	179.044485
ΔH_f, kcal/mol:	24.48
Dipole, Da:	7.46
IP(EA), eV:	-8.57(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid;hydrochloride

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C=NN=C2NC3=CC(=CC=C3)Br)OC

DOS

IR

Vibrations