Geometry & MOs

Info

ID:	427775
PubChem CID:	135162463
Reduced:	SN6O6C26H32 (1)
Stoich.:	AB6C6D26E32 (1)
Weight, g/mol:	420.17731
ΔH_f, kcal/mol:	-175.98
Dipole, Da:	7.7
IP(EA), eV:	-8.97(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-[amino-[4-[1-(trifluoromethyl)cyclopropyl]anilino]methylidene]-4-[[(3R)-oxan-3-yl]amino]pyridin-2-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CN1CC2=C(S1(=O)=O)C=CC(=C2)N/C(=C\3/C(=CC=NC3=O)N[C@@]4(CCCOC4)CC#N)/N

DOS

IR

Vibrations