Geometry & MOs

Info

ID:	268317
PubChem CID:	103598901
Reduced:	ClON5C20H20 (1)
Stoich.:	ABC5D20E20 (1)
Weight, g/mol:	294.111676
ΔH_f, kcal/mol:	66.54
Dipole, Da:	7.36
IP(EA), eV:	-9.32(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,3-benzoxazol-2-yl)-1-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C=CC(=O)N2CCC3=C(C2)C=NN3)Cl)CC4=CC=CC=C4

DOS

IR

Vibrations