Geometry & MOs

Info

ID:	190506
PubChem CID:	78013182
Reduced:	ClN4O4C31H41 (1)
Stoich.:	AB4C4D31E41 (1)
Weight, g/mol:	446.206639
ΔH_f, kcal/mol:	-160.55
Dipole, Da:	6.25
IP(EA), eV:	-8.6(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2,1,3-benzoxadiazol-4-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC(C(=O)N2CCC(CC2)N3C(=O)C4CCCCC4C(=N3)C5=CC(=C(C=C5)OC)OC)N.Cl

DOS

IR

Vibrations