Geometry & MOs

Info

ID:	122621
PubChem CID:	50815120
Reduced:	ClON5H16C20 (1)
Stoich.:	ABC5D16E20 (1)
Weight, g/mol:	490.167477
ΔH_f, kcal/mol:	81.67
Dipole, Da:	5.5
IP(EA), eV:	-8.82(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methoxy-2-prop-2-enoxyphenyl)-3-methyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=C2C(CC(=O)N=C2N(N1)C3=NC4=CC=CC=C4N3)C5=CC=CC=C5Cl

DOS

IR

Vibrations