Geometry & MOs

Info

ID:	175177
PubChem CID:	75864338
Reduced:	SN2O2H18C23 (1)
Stoich.:	AB2C2D18E23 (1)
Weight, g/mol:	457.095997
ΔH_f, kcal/mol:	-16.1
Dipole, Da:	1.77
IP(EA), eV:	-8.32(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CC2=CC=C(C3=CC=CC1=C23)NC(=O)C45CCC(=O)N4C6=CC=CC=C6S5

DOS

IR

Vibrations