Geometry & MOs

Info

ID:	186600
PubChem CID:	77451338
Reduced:	FSN5O5H30C31 (1)
Stoich.:	ABC5D5E30F31 (1)
Weight, g/mol:	475.165414
ΔH_f, kcal/mol:	-131.11
Dipole, Da:	3.46
IP(EA), eV:	-8.87(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dichloroanilino)-N-[4-methyl-1-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]pentanamide

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC2=NC(=CC(=N2)C3=CC4=C(C=C3)OCO4)CNC(=O)C5CCCN5S(=O)(=O)C6=CC=C(C=C6)F

DOS

IR

Vibrations