Geometry & MOs

Info

ID:	231840
PubChem CID:	87574753
Reduced:	NSO7C23H33 (1)
Stoich.:	ABC7D23E33 (1)
Weight, g/mol:	418.157581
ΔH_f, kcal/mol:	-306.47
Dipole, Da:	1.96
IP(EA), eV:	-9.53(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[6-amino-5-(1,3-benzothiazol-2-yl)pyridin-3-yl]pyrazol-1-yl]pyrrolidin-1-yl]propanal

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1(CCCC1OS(=O)(=O)C)CC2CN(C2)C(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations