Geometry & MOs

Info

ID:	231647
PubChem CID:	87574374
Reduced:	SO3N4C16H16 (1)
Stoich.:	AB3C4D16E16 (1)
Weight, g/mol:	432.173231
ΔH_f, kcal/mol:	-19.46
Dipole, Da:	8.47
IP(EA), eV:	-8.41(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=N/C(=C\2/C=NC=CN2)/C3=C(C1=O)SN=C3C

DOS

IR

Vibrations