Geometry & MOs

Info

ID:

440848

PubChem CID:

135231858

Reduced:

N2O3S3C26H28 (1)

Stoich.:

A2B3C3D26E28 (1)

Weight, g/mol:

517.216156

ΔHf, kcal/mol:

-4.82

Dipole, Da:

3.27

IP(EA), eV:

 -8.35(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(methylideneamino)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-N'-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanimidamide

Drug info:

PubChemData

Smile

CC#CC1=CC2=C(C=C1)SC3=C2C=C4C(=C3)C[C@@]4(CS(=O)(=O)C(C)(C)C#N)NS(=O)C(C)(C)C

DOS

IR

Vibrations