Geometry & MOs

Info

ID:	237153
PubChem CID:	92717666
Reduced:	OSN4H18C24 (1)
Stoich.:	ABC4D18E24 (1)
Weight, g/mol:	446.141262
ΔH_f, kcal/mol:	107.07
Dipole, Da:	7.17
IP(EA), eV:	-8.74(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2[C@H](CC(=O)N=C2N(N1)C3=NC4=CC=CC=C4S3)C5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations