Geometry & MOs

Info

ID:

314419

PubChem CID:

126621781

Reduced:

SN2H14C25 (2)

Stoich.:

AB2C14D25 (2)

Weight, g/mol:

584.112939

ΔHf, kcal/mol:

262.74

Dipole, Da:

2.6

IP(EA), eV:

 -8.22(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=NC(=C5C6=CC=CC=C6SC5=N4)N7C8=CC=CC=C8C9=C7C=C1C(=C9)C=CC3=C1SC1=CC=CC=C31)C1=CC=CC=C12

DOS

IR

Vibrations