Geometry & MOs

Info

ID:	324428
PubChem CID:	126677659
Reduced:	NSO3C20H33 (1)
Stoich.:	ABC3D20E33 (1)
Weight, g/mol:	475.213201
ΔH_f, kcal/mol:	-167.61
Dipole, Da:	5.27
IP(EA), eV:	-9.24(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2-(2-cyano-6-fluorophenyl)-5-hydroxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylpiperidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)NC(=O)S

DOS

IR

Vibrations