Geometry & MOs

Info

ID:	177879
PubChem CID:	76248953
Reduced:	O3N5C23H24 (1)
Stoich.:	A3B5C23D24 (1)
Weight, g/mol:	489.079301
ΔH_f, kcal/mol:	-37.87
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.055533
Charge, e:	0

Chem-info

IUPAC name:

N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1,3,4-trimethyl-6-oxo-5H-pyrazolo[3,4-b]pyridin-5-yl)propanamide

Drug info:

PubChemData

Smile

CCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)NC3=CC=CC=C3N4C(=CC(=N4)C)C

DOS

IR

Vibrations