Geometry & MOs

Info

ID:	447113
PubChem CID:	135280380
Reduced:	O4N5C37H47 (1)
Stoich.:	A4B5C37D47 (1)
Weight, g/mol:	398.174276
ΔH_f, kcal/mol:	-132.06
Dipole, Da:	8.53
IP(EA), eV:	-8.44(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[1-acetyl-6-(5-methyl-1H-indazol-4-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(C(=CC(=C2)C3=CC=C(C=C3)CN4CCC(CC4)OC)NC5CCCN(C5)C(=O)C=C)C)C

DOS

IR

Vibrations