Geometry & MOs

Info

ID:	293788
PubChem CID:	117401918
Reduced:	O2N3C14H17 (1)
Stoich.:	A2B3C14D17 (1)
Weight, g/mol:	259.132077
ΔH_f, kcal/mol:	-5.6
Dipole, Da:	3.05
IP(EA), eV:	-8.59(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine

Drug info:

PubChemData

Smile

C1CCC2=C/C(=C\3/NOC(=N3)CN)/C(=O)C=C2CC1

DOS

IR

Vibrations