Geometry & MOs

Info

ID:	219398
PubChem CID:	85148360
Reduced:	F3N7C25H28 (1)
Stoich.:	A3B7C25D28 (1)
Weight, g/mol:	479.151492
ΔH_f, kcal/mol:	-43.48
Dipole, Da:	7.37
IP(EA), eV:	-8.13(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 13-cyano-3-methyl-13-methylsulfonyloxy-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-16-carboxylate

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=CC(=N3)C4CNNC4C5=CC=C(C=C5)C(F)(F)F

DOS

IR

Vibrations