Geometry & MOs

Info

ID:	431136
PubChem CID:	135171206
Reduced:	O2N4C27H28 (1)
Stoich.:	A2B4C27D28 (1)
Weight, g/mol:	394.21689
ΔH_f, kcal/mol:	19.52
Dipole, Da:	5.6
IP(EA), eV:	-8.69(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-ethyl-N-[(1S,3R)-3-[(4-fluorophenyl)methylamino]cyclohexyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CCN(C1CCCC(C1)NCC2=C(C3=CC=CC=C3O2)C#N)C(=O)C4=CC5=CC=CC=C5N4

DOS

IR

Vibrations