Geometry & MOs

Info

ID:	427758
PubChem CID:	135162180
Reduced:	SO4N6C24H28 (1)
Stoich.:	AB4C6D24E28 (1)
Weight, g/mol:	478.215095
ΔH_f, kcal/mol:	-46.62
Dipole, Da:	7.63
IP(EA), eV:	-8.93(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile

Drug info:

PubChemData

Smile

CC(C)S(=O)C1=CC=C(C=C1)NC2=C3C(=CC=NC3=O)N(N2)C4(CCN(CC4)C(=O)OC)CC#N

DOS

IR

Vibrations