Geometry & MOs

Info

ID:

177919

PubChem CID:

76252222

Reduced:

O3N9C23H33 (1)

Stoich.:

A3B9C23D33 (1)

Weight, g/mol:

466.124566

ΔHf, kcal/mol:

-64.88

Dipole, Da:

10.54

IP(EA), eV:

 -9.02(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-10-yl)methylsulfanyl]-N-[(2-pyrazol-1-ylpyridin-3-yl)methyl]propanamide

Drug info:

PubChemData

Smile

CCN1C2C(C(CC(N2)C(C)C)C(=O)N3CCN(CC3)C4=CC(=NC5=NC=NN45)C)C(=O)NC1=O

DOS

IR

Vibrations