Geometry & MOs

Info

ID:

89854

PubChem CID:

49965048

Reduced:

FSO2N5H14C22 (1)

Stoich.:

ABC2D5E14F22 (1)

Weight, g/mol:

417.121237

ΔHf, kcal/mol:

12.08

Dipole, Da:

9.53

IP(EA), eV:

 -8.89(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,3R,13R,14R,16R)-3-(1,3-benzodioxole-5-carbonyl)-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=CC=C(C=C1)NC2=NC3=C(S2)C4=C(C(C(=C(O4)N)C#N)C5=CC=CC=C5F)C(=O)N3

DOS

IR

Vibrations