Geometry & MOs

Info

ID:

121480

PubChem CID:

50769975

Reduced:

O2S2N3H23C26 (1)

Stoich.:

A2B2C3D23E26 (1)

Weight, g/mol:

493.032161

ΔHf, kcal/mol:

14.4

Dipole, Da:

5.52

IP(EA), eV:

 -8.51(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)CSC2=NC3=C(C(=O)N2CC4=CC=C(C=C4)OC)SC5=C3C=CC=N5

DOS

IR

Vibrations