Geometry & MOs

Info

ID:	32122
PubChem CID:	4266159
Reduced:	O2H19C24 (1)
Stoich.:	A2B19C24 (1)
Weight, g/mol:	247.095691
ΔH_f, kcal/mol:	26.47
Dipole, Da:	2.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.591256
Charge, e:	0

Chem-info

IUPAC name:

4-(benzotriazol-1-yl)-5-oxohexanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=[O+]2)C=CC4=CC=CC=C4

DOS

IR

Vibrations