Geometry & MOs

Info

ID:

378750

PubChem CID:

134224847

Reduced:

OSN6H16C17 (1)

Stoich.:

ABC6D16E17 (1)

Weight, g/mol:

693.187484

ΔHf, kcal/mol:

91.45

Dipole, Da:

2.22

IP(EA), eV:

 -8.9(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine

Drug info:

PubChemData

Smile

C1CS(=O)CCC1(C#N)NC2=NC(=NC=C2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations