Geometry & MOs

Info

ID:	73119
PubChem CID:	48417031
Reduced:	ON4C11H12 (1)
Stoich.:	AB4C11D12 (1)
Weight, g/mol:	318.051968
ΔH_f, kcal/mol:	38.06
Dipole, Da:	4.77
IP(EA), eV:	-9.4(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CC(C=C1)CC(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations