Geometry & MOs

Info

ID:	294923
PubChem CID:	117505494
Reduced:	ClO2N3C16H20 (1)
Stoich.:	AB2C3D16E20 (1)
Weight, g/mol:	321.124405
ΔH_f, kcal/mol:	-30.78
Dipole, Da:	5.39
IP(EA), eV:	-8.61(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrazol-3-amine

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C2=CC(=C(C(=C2)Cl)OC3CCCC3)OC)N

DOS

IR

Vibrations