Geometry & MOs

Info

ID:	231521
PubChem CID:	87574025
Reduced:	FN5O7C19H24 (1)
Stoich.:	AB5C7D19E24 (1)
Weight, g/mol:	503.210344
ΔH_f, kcal/mol:	-246.3
Dipole, Da:	16.37
IP(EA), eV:	-9.03(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO/N=C/1\CN(C[C@@H]1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F.C(=O)O.O

DOS

IR

Vibrations