Geometry & MOs

Info

ID:	231417
PubChem CID:	87573652
Reduced:	S2N3O4H21C22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	434.152495
ΔH_f, kcal/mol:	-50.77
Dipole, Da:	3.6
IP(EA), eV:	-8.63(-1.18)
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]morpholin-4-yl]propanal

Drug info:

PubChemData

Smile

C#CC1=CC=C(S1)C(=O)N[C@@]2(CCSC2)C(=O)NC3=CC=C(C=C3)N4CCOCC4=O

DOS

IR

Vibrations