Geometry & MOs

Info

ID:	85117
PubChem CID:	49871886
Reduced:	ClFN3O4C31H35 (1)
Stoich.:	ABC3D4E31F35 (1)
Weight, g/mol:	506.243024
ΔH_f, kcal/mol:	-177.34
Dipole, Da:	9.06
IP(EA), eV:	-9.12(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-ethyl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(N=C(C=C2)C(=O)NC3(CCCCC3)C(=O)O)C4=CC(=C(C(=C4)F)Cl)OCCCN(C)C

DOS

IR

Vibrations