Geometry & MOs

Info

ID:

121902

PubChem CID:

50786171

Reduced:

BrOSN6H19C23 (1)

Stoich.:

ABCD6E19F23 (1)

Weight, g/mol:

500.199445

ΔHf, kcal/mol:

110.27

Dipole, Da:

3.33

IP(EA), eV:

 -8.92(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C2=NN3C=CN4C(=NN=C4SCC(=O)NC5=CC=CC=C5Br)C3=C2

DOS

IR

Vibrations