Geometry & MOs

Info

ID:	54791
PubChem CID:	17389283
Reduced:	NaH3N6C10 (1)
Stoich.:	AB3C6D10 (1)
Weight, g/mol:	391.121986
ΔH_f, kcal/mol:	92.48
Dipole, Da:	4.99
IP(EA), eV:	-8.91(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,13R,14R)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

Drug info:

PubChemData

Smile

C1=C(C(=NC(=C1C#N)N)C(=C=[N-])C#N)C#N.[Na+]

DOS

IR

Vibrations