Geometry & MOs

Info

ID:	162348
PubChem CID:	57394378
Reduced:	ClSN3O3C24H24 (1)
Stoich.:	ABC3D3E24F24 (1)
Weight, g/mol:	504.19436
ΔH_f, kcal/mol:	-74.38
Dipole, Da:	9.96
IP(EA), eV:	-8.74(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CNC(=O)C3CCCN(C3)C4=CC=CC(=C4)C(=O)O

DOS

IR

Vibrations