Geometry & MOs

Info

ID:

121904

PubChem CID:

50786219

Reduced:

SO2N6C27H28 (1)

Stoich.:

AB2C6D27E28 (1)

Weight, g/mol:

446.132509

ΔHf, kcal/mol:

55.77

Dipole, Da:

7.51

IP(EA), eV:

 -8.64(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)C2=NN3C=CN4C(=NN=C4SCC(=O)NC5=CC=CC(=C5)CC)C3=C2

DOS

IR

Vibrations