Geometry & MOs

Info

ID:	293009
PubChem CID:	117369860
Reduced:	NO4C13H13 (1)
Stoich.:	AB4C13D13 (1)
Weight, g/mol:	247.095691
ΔH_f, kcal/mol:	-123.47
Dipole, Da:	2.07
IP(EA), eV:	-9.06(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(5-amino-1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

Drug info:

PubChemData

Smile

COC1=NC=CC2=C1C=CC(=C2)C(C(=O)OC)O

DOS

IR

Vibrations